Did you check the k-mesh? Are 6 6 6 and 6 6 4 good for converged energy?
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.
"Men don't need hand to do things"
On Wed, Jan 19, 2011 at 11:57 AM, mohnish pandey <mohnish.iitk at gmail.com>
wrote:
> Dear QE users,
> ?? ? ? ? ? ? ? ? ? ? ? ? ? I am trying to do bulk calculations for MnSe in
> rocksalt and wurtzite structure. Its has AFM ground state in rocksalt
> structure but after checking convergence I am finding "rocksalt" structure
> to be energetically higher than wurtzite structure. I am pasting my segments
> of input and output files. Can anybody please help me in figuring out the
> problem.
> INPUT FOR ROCKSALT
> &control
> ?? ?calculation = 'vc-relax'
> ?? ?restart_mode='restart',
> ?? ?wf_collect = .true.
> ?? ?prefix='mnse',
> ?? ?pseudo_dir = '/home/mohnish/mnse-rocksalt-bulk',
> ?? ?outdir='/home/mohnish/mnse-rocksalt-bulk',
> ?? ?tprnfor = .true.,
> ?? ?tstress=.true.
> ?/
> ?&system
> ?? ?ibrav= ?0, celldm(1)= 10.3026, nat= ?4, ntyp= 3,
> ?? ?ecutwfc = 40.0, ecutrho = 320.0,
> ?? ?occupations='smearing', smearing='gauss', degauss=0.01,
> ?? ?nspin=2,
> ?? ?starting_magnetization(1)= 0.0,
> ?? ?starting_magnetization(2)= 0.5,
> ?? ?starting_magnetization(3)=-0.5,
> ?/
> ?&electrons
> ?? diagonalization='david'
> ?? mixing_mode = 'plain'
> ?? mixing_beta = 0.4
> ?? conv_thr = 1.0d-8
> ?? startingpot = 'file'
> ?? startingwfc = 'file'
> ?/
> &IONS
> ??ion_dynamics='bfgs'
> ??trust_radius_max = 0.40
> ??trust_radius_ini = 0.20
> /
> &CELL
> ??cell_dynamics='bfgs',
> /
> ATOMIC_SPECIES
> ??Se ?78.960 Se.pbe-van.UPF
> ??Mn1 54.938 Mn.pbe-sp-van_mit.UPF
> ??Mn2 54.938 Mn.pbe-sp-van_mit.UPF
> CELL_PARAMETERS
> 0.50 0.50 1.00
> 0.50 1.00 0.50
> 1.00 0.50 0.50
> ATOMIC_POSITIONS {crystal}
> ?Se ?0.25 0.25 0.25
> ?Se ?0.75 0.75 0.75
> ?Mn1 0.0 ?0.0 ?0.0
> ?Mn2 0.5 ?0.5 ?0.5
> K_POINTS {automatic}
> 6 6 6 0 0 0
> OUTPUT?FOR ROCKSALT
> ?bfgs converged in ? 8 scf cycles and ? 4 bfgs steps
> ?? ? (criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00)
> ?? ? End of BFGS Geometry Optimization
> ?? ? Final enthalpy = ? ?-464.4688263706 Ry
> Begin final coordinates
> ?? ? new unit-cell volume = ? ?533.55466 a.u.^3 ( ? ?79.06464 Ang^3 )
> CELL_PARAMETERS (alat= 10.30260000)
> ?? 0.494008772 ? 0.494008772 ? 0.990589056
> ?? 0.494008772 ? 0.990589056 ? 0.494008772
> ?? 0.990589056 ? 0.494008772 ? 0.494008772
> ATOMIC_POSITIONS (crystal)
> Se ? ? ? 0.249999854 ? 0.249999854 ? 0.249999854
> Se ? ? ? 0.750000146 ? 0.750000146 ? 0.750000146
> Mn1 ? ? ?0.000000000 ? 0.000000000 ? 0.000000000
> Mn2 ? ? ?0.500000000 ? 0.500000000 ? 0.500000000
> End final coordinates
> INPUT FOR WURTZITE
> &control
> ?? ?calculation = 'vc-relax',
> ?? ?restart_mode='restart',
> ?? ?verbosity = 'high'
> ?? ?wf_collect = .true.
> ?? ?outdir='/home/mohnish/mnse-wurtzite-bulk',
> ?? ?pseudo_dir='/home/mohnish/mnse-wurtzite-bulk'
> ?? ?prefix='mnse',
> ?? ?tstress = .true.,
> ?? ?tprnfor = .true.,
> /
> ?&system
> ?? ?ibrav= ?4, a = 4.178, c = 6.783,nat= 4, ntyp= 3,
> ?? ?ecutwfc =
> 40,ecutrho=320,occupations='smearing',degauss=0.01,smearing='gaussian',
> ?? ?nspin =2,starting_magnetization(1)=0.5,starting_magnetization(2)= -0.5,
> /
> ?&electrons
> ?? diagonalization='david'
> ?? mixing_mode = 'plain'
> ?? mixing_beta = 0.4
> ?? conv_thr = 1.0d-8
> ?? startingpot = 'file'
> ?? startingwfc = 'file'
> ?/
> &IONS
> ??ion_dynamics='bfgs'
> ??trust_radius_max = 0.40
> ??trust_radius_ini = 0.20
> /
> &CELL
> ??cell_dynamics='bfgs',
> /
> ATOMIC_SPECIES
> ??Mn1 54.938 Mn.pbe-sp-van_mit.UPF
> ??Mn2 54.938 Mn.pbe-sp-van_mit.UPF
> ??Se ?78.960 Se.pbe-van.UPF
> ATOMIC_POSITIONS (crystal)
> ??Mn1 ?0.000000000 ?0.000000000000 ?0.000000000
> ??Mn2 ?0.333333333 ?0.666666666667 ?0.500000000
> ??Se ? 0.000000000 ?0.000000000000 ?0.345000000
> ??Se ? 0.333333333 ?0.666666666667 ?0.845000000
> ?K_POINTS (automatic)
> ?6 6 4 0 0 0
> OUTPUT FOR WURTZITE
> ?End of BFGS Geometry Optimization
> ?? ? Final enthalpy = ? ?-464.4799667612 Ry
> Begin final coordinates
> ?? ? new unit-cell volume = ? ?681.36082 a.u.^3 ( ? 100.96726 Ang^3 )
> CELL_PARAMETERS (alat= ?7.89527578)
> ?? 1.001414763 ? 0.000000000 ? 0.000000000
> ??-0.500707382 ? 0.867250625 ? 0.000000000
> ?? 0.000000000 ? 0.000000000 ? 1.594103933
> ATOMIC_POSITIONS (crystal)
> Mn1 ? ? ?0.000000000 ? 0.000000000 ?-0.014999731
> Mn2 ? ? ?0.333333333 ? 0.666666667 ? 0.485592670
> Se ? ? ? 0.000000000 ? 0.000000000 ? 0.359333481
> Se ? ? ? 0.333333333 ? 0.666666667 ? 0.860073579
> End final coordinates
>
>
>
>
> --
> Regards,
> MOHNISH,
> -----------------------------------------------------------------
> Mohnish Pandey
> Y6927262,5th Year dual degree student,
> Department of Chemical Engineering,
> IIT KANPUR, UP, INDIA
> -----------------------------------------------------------------
>
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