[Pw_forum] Relaxing alpha U

[Ajit V]

Dear all,

              I am trying to find the equilibrium lattice parameters of
metallic alpha Uranium from LDA+U calculations using 'vc-relax'. I started
with values close to the values obtained from other DFT studies, but it is
not converging even after 100 iterations. Also, i am not sure whether i
chose the right parameters for spin-orbit coupling (nspin=2, tot_mag=2).
Please let me know if i am missing something.

Thanks
Ajit

****************************************************************
U
Uranium
 &control
    calculation = 'vc-relax'
    restart_mode='from_scratch',
    prefix='UraniumLDAVC',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = './',
    outdir='./'
   etot_conv_thr=1.0E-4
    forc_conv_thr=1.0E-3
 /
 &system
    ibrav=  9,
    celldm(1) = 5.325316810814
    celldm(2) = 2.049741868141169
    celldm(3) = 1.742041343325397
    nat=  2, ntyp= 1,
    nbnd=24
    ecutwfc =50.0
    smearing='mp'
    degauss=0.02
    lda_plus_u=.TRUE.
    Hubbard_U(1)=3.66107
    nspin=2
    tot_magnetization=2
 /
 &electrons
    electron_maxstep=100
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-5
 /
&ions
 ion_dynamics='bfgs'
/
&CELL
  cell_dynamics='bfgs'
  press=0.01
/
ATOMIC_SPECIES
 U 238.051 U.LDA-PW-paw.UPF

ATOMIC_POSITIONS {alat}
 U 0.00 0.417311046418597 0.871020671662698
 U 1.00 0.00 0.00

K_POINTS {automatic}
  12 12 12 0 0 0
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