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I am dealing with a magnetic system.

With Quantum Espresso I am getting the result as a half-metal but while using VASP we are getting it as a semiconductor.

I would be glad if someone can provide me an INCAR equivalent tags of the quantum espresso input file

Here is our INCAR file,

SYSTEM = AxBy-bulk
PREC = Accurate
ISTART = 0 
ICHARG = 2
ENCUT = 850
NELM = 200; NELMIN= 6; NELMDL= -5
EDIFF = 1E-5
#LREAL = Auto
ISPIN = 2
MAGMOM = 4*-5 2*5 8*0
ALGO = Normal
EDIFFG = -1E-2
NSW = 0   
IBRION = -1
#ISIF = 3
ISYM = 0
POTIM = 0.2
ISMEAR = -5
SIGMA = 0.05
LWAVE = F
LCHARG = T
LORBIT = 11
LDAU      = .TRUE.
LDAUTYPE  = 2
LDAUL     = 2    2    -1 
LDAUU     = 5.00 5.00 0.00
LDAUJ     = 0.00 0.00 0.00
LDAUPRINT = 2
LMAXMIX   = 4

my QE input file is:

&CONTROL
  calculation = 'scf'
  etot_conv_thr =   0.0001
  forc_conv_thr =   0.001
  outdir = './tmp/'
  prefix = 'pwscf'
  pseudo_dir = './'
  tprnfor = .true.
  tstress = .true.
!  verbosity = 'high'
/
&SYSTEM
  degauss =   0.022
  ecutrho =   840
  ecutwfc =   70
  ibrav = 0
  nat = 56
  nosym = .True.
  nspin = 2
  ntyp = 3
nbnd=350
  occupations = 'smearing'
  smearing = 'gauss'
  starting_magnetization(1) =   1
  starting_magnetization(2) =   -1
  starting_magnetization(3) =   0
  nspin = 2
  lda_plus_u=.true.
  Hubbard_U(1)=3
  Hubbard_U(2)=3
/
&ELECTRONS
  conv_thr =   1.00000000d-06
  electron_maxstep = 300
  mixing_beta =   1.500000000d-01
!mixing_mode='local-TF'

/
&IONS
                ion_dynamics = 'bfgs'
 /
&CELL
/

ATOMIC_SPECIES
A1      A.pbe-nd-rrkjus.UPF
A2     A.pbe-nd-rrkjus.UPF
B       B.pbe-rrkjus.UPF
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  • 1
    $\begingroup$ Just to check: are you using the same functional, pseudos, and convergence tests? $\endgroup$
    – Camps ♦
    Commented Dec 6, 2021 at 12:07
  • $\begingroup$ I will use two kind of PP: uspp and PAW. $\endgroup$
    – astha
    Commented Dec 6, 2021 at 14:48

1 Answer 1

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I notice you are using Hubbard U in your input file and you are not using the same Hubbard U in both, which is probably good. However, you might consider if using a larger U value does give you the same result in VASP. These results could be sensitive to this parameter.

You may also want to actually show the spin resolved PDOS for both codes, that might reveal something if it turns out this suggestion does not work.

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  • $\begingroup$ Dear Tristan, I have checked different values of U in QE but my results are not matching with VASP. Someone else did the calculation for me using VASP and I need to do QE calculation. problem is that I do not know VAPS and he does not know QE. So I asked here this VASP's INCAR equivalent QE input file. $\endgroup$
    – astha
    Commented Dec 7, 2021 at 2:50
  • $\begingroup$ Can you post the PDOS of both calculations listed here then? It might highlight the difference, but otherwise I would say at a glance these inputs are very similar. $\endgroup$
    – Tristan Maxson
    Commented Dec 7, 2021 at 9:03
  • $\begingroup$ Actually, my QE calculations are not converging with this input while with VASP it converged. So I am thinking if there is any difference between both the files. $\endgroup$
    – astha
    Commented Dec 7, 2021 at 9:45
  • $\begingroup$ If the calculation is not converging, we can't compare them anyways. You will need to do your own testing for this, I would suggest removing tags that you don't know what they do systematically until you find out what causes the issue. $\endgroup$
    – Tristan Maxson
    Commented Dec 7, 2021 at 16:07

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