Dear Shilendra Kumar Sharma,

I guess your POSCAR file has some problem. I guess because of that you might be getting total energy value for each iteration positive in OSZICAR file.

Regards

varsha

Hi @Versha,

I have resolved this problem. My POSCAR is ok same POSCAR I have used for without doping calculation. It is giving reasonable energy. When I was incorporating dopant then this problem was coming.

I resolved this by changing pseuodopotential for tungsten W_pv by W.

Thanks

Shilendra

yes the same problem with W. but i have with simple W ionic charge near +5 but W_pv - +2.5. But it cannot converge with the same error

Dear Igor,

I am facing same problem again with other system like AWO4 type when I am replacing A site with Lanthanide elements .

Even I am taking W pseudopotential not W_pv, still error is coming.

Is there any other solution of above problem ?

Thank You

Shilendra

it seems that W potentials are not quite good. cos Nb, Ta, Mo - in the same structures (in my task) similar to your oxides was calculated fine at the same options in INCAR etc. Still looking for decision, trying different variants.

now i have been finished Sr-Co-W-O system calculation with

ISMEAR = -5

EMIN = -20 ; EMAX = 20 ; NEDOS = 1000

ENCUT = 600

IBRION = 2; ISIF=3 ; NSW=60

EDIFF = 0.1E-04

EDIFFG = -0.01

ISPIN = 2

LDAU = .TRUE.

LDAUL = -1 2 -1 2

LDAUPRINT = 1

LDAUU = 0.0 5.0 0.0 5.0

LORBIT = 11

LREAL= .FALSE.

IALGO=48

NCORE=1

ISYM=2

SYMPREC =1.0E-4

LWAVE = .FALSE.

with W_pv, on 32 cores. It seems that there was a good initial guess for POSCAR

Dear Igor Gaynutdinov

I am getting same error for other system. Error is not going by changing pseudopotemtial and other parameters. Actually when I am doing doping suppose element A and B in any matrix separately then it is running without error but when I am doing doping simultaneously (codoped) then it is showing above error.

Do you have any idea ? How does remove this error and what is the cause of this error ?

Thank You

Shilendra

I am facing same problem again

Try small POTIM value 0.02 !

Dear all,'

I am also facing the same issue after 60-70 iterations in PBE+SOC. My system consists of 93 atoms, so I used IALGO = 48, then I also tried with ALGO = F, and by changing ISMEAR too, but I am getting the convergence issue with the above error. As per previous suggestions to resolve this issue, is there any need to change the pseudopotential as I am not facing such an issue without SOC. Please have a look at the following INCAR file, and suggest to me how can I resolve the convergence and the above enough eigenvalues not found issue with SOC.

ISTART = 0

ICHARG = 1

ISMEAR = 0

SIGMA = 0.05

NSW = 0

ISIF = 2

ENCUT = 500

#MAGMOM = 2*1 2*1 2*1

PREC = A

AMIN = 0.01

NPAR = 10

EDIFF = 0.000001

NBANDS = 650

LNONCOLLINEAR = .TRUE.

LSORBIT = .TRUE.

GGA_COMPAT = .FALSE.

IBRION = -1

NELM = 200

ALGO = F

ISYM = 0

#LMAXMIX = 4

LREAL = Auto

LWAVE = .TRUE.

LCHARG = .TRUE.

#AMIX = 0.2

#BMIX = 1E-3

#AMIX_MAG = 0.8

#BMIX_MAG = 1E-3

EDIFFG = -0.01

#NEDOS = 3000

#LORBIT = 11

#EMIN = -25

#EMAX = 25

SAXIS=0 0 1

Thank you in advance!

I'm also getting the same issue when PBE+SOC band calculation. However, the problem is resolved when I'm added the below lines in INCAR.

AMIX = 0.03

BMIX = 0.0001

AMIX_MAG = 0.8

BMIX_MAG = 0.0001

sometimes the cut of energy also a factor for this problem, it should be inline with POTCAR file.