### mBJ calculation is stuck

Posted:

**Sun Sep 02, 2018 4:21 pm**Hi,

I am trying to do calculations with METAGGA=MGJ. I first obtain the charge density file with a normal PBE calculation and then I do the MBJ one using this INCAR file:

NCORE=4

ISMEAR = -5

PREC = Accurate

ALGO = Damped; TIME=0.3

METAGGA=MBJ ; EDIFF=1E-6; ENCUT=700

NELM=1000

LASPH = .TRUE. ; ADDGRID = .TRUE.; LMAXMIX = 4

ICHARG=1

IBRION = -1 ; NSW = 0

EMIN= -4.0; EMAX = 12.0; NEDOS = 1601

LORBIT = 11

LWAVE = .FALSE.

Results are quite reasonable with small unit cells, but when I use a cell of 55 atoms (with ISPIN=1) the MBJ calculation runs during a few hours and then it is stuck (without aborting) in one of the SCF cycles. I must then abort it manually. This occurs with different values of ALGO. I have seen that this happens when the first value in the OUTCAR line containing the words "total energy-change" is approaching the EDIFF value. The last lines in OUTCAR are:

--------------------------------------- Iteration 1( 83) ---------------------------------------

POTLOK: cpu time 1.6052: real time 1.6053

CMBJ = 1.2393

SETDIJ: cpu time 4.2327: real time 4.2330

EDDAV: cpu time 39.4296: real time 39.4313

BZINTS: Fermi energy: 9.570078;440.000000 electrons

Band energy:***********; BLOECHL correction: 0.000000

DOS: cpu time 0.0217: real time 0.0217

Can you please give some help?

Best regards,

JosÃ© C. Conesa

I am trying to do calculations with METAGGA=MGJ. I first obtain the charge density file with a normal PBE calculation and then I do the MBJ one using this INCAR file:

NCORE=4

ISMEAR = -5

PREC = Accurate

ALGO = Damped; TIME=0.3

METAGGA=MBJ ; EDIFF=1E-6; ENCUT=700

NELM=1000

LASPH = .TRUE. ; ADDGRID = .TRUE.; LMAXMIX = 4

ICHARG=1

IBRION = -1 ; NSW = 0

EMIN= -4.0; EMAX = 12.0; NEDOS = 1601

LORBIT = 11

LWAVE = .FALSE.

Results are quite reasonable with small unit cells, but when I use a cell of 55 atoms (with ISPIN=1) the MBJ calculation runs during a few hours and then it is stuck (without aborting) in one of the SCF cycles. I must then abort it manually. This occurs with different values of ALGO. I have seen that this happens when the first value in the OUTCAR line containing the words "total energy-change" is approaching the EDIFF value. The last lines in OUTCAR are:

--------------------------------------- Iteration 1( 83) ---------------------------------------

POTLOK: cpu time 1.6052: real time 1.6053

CMBJ = 1.2393

SETDIJ: cpu time 4.2327: real time 4.2330

EDDAV: cpu time 39.4296: real time 39.4313

BZINTS: Fermi energy: 9.570078;440.000000 electrons

Band energy:***********; BLOECHL correction: 0.000000

DOS: cpu time 0.0217: real time 0.0217

Can you please give some help?

Best regards,

JosÃ© C. Conesa