[Pw_forum] Berry Phase calculation in antimagnetic insulator

[yukihiro_okuno at fujifilm.co.jp]

Dear PWscf users.

I'm now calculating the Berry phase with antiferro magnetic insulator
system.

I run scf calculation, and then use this potential I want to calculate
non-scf
berry phase calculation. I use LDA+U in the scf calculation.

But in the berry phase run, the calculation had stopped with the message,

####
some starting_magnetization MUST be set
####

I set in the berry phase calculation
startingpot ='file'
startingwfc ='file'

Should I set stargint magnetization also in the Berry phase calculation?
But  berry phase calculation is non-scf run so should  we  prepare the scf
magnetization
previously before the run?
How should we do when we calculate the berry phase calculation with
magnetic system?


By the way, in the berry phase calculation should we  set LDA+U option when
I calculated
previous scf run with LDA+U. ?

Sincerely.

Yukihiro Okuno.

My scf input is

&control
    calculation  = 'scf'
    restart_mode = 'from_scratch'
    pseudo_dir   = '/home/okuno/PWSCF/espresso-3.1.1/pseudo/'
    outdir       = './'
    prefix = 'BIF'
 /
 &system
    ibrav=7
    celldm(1)=9.81908496433
    celldm(3)=1.79079742095
    nat=10
    ntyp=4
    nbnd=49
    ecutwfc =60.0
    ecutrho = 600.0
    nspin = 2
    starting_magnetization(1) = 0.0
    starting_magnetization(2) = 0.3
    starting_magnetization(3) = -0.3
    starting_magnetization(4) = 0.0
    degauss=0.01
    lda_plus_u = .TRUE.
    occupations = "fixed"
    nelec = 98
    nelup = 49
    neldw = 49
    Hubbard_U(2) = 4.0
    Hubbard_U(3) = 4.0
 /
 &electrons
    conv_thr = 1e-10,
    mixing_mode = 'plain'
    mixing_beta=0.1,
 /


And my Berry phase input is

 &control
    calculation  = 'nscf'
    restart_mode = 'restart'
    pseudo_dir   = '/home/okuno/PWSCF/espresso-3.1.1/pseudo/'
    outdir       = './'
    lberry  = .true.
    gdir = 1
    nppstr = 12
    prefix = 'BIF'
 /
 &system
    ibrav=7
    celldm(1)=9.81908496433
    celldm(3)=1.79079742095
    nat=10
    ntyp=4
    nbnd=49
    ecutwfc =60.0
    ecutrho = 600.0
    nspin = 2
    degauss=0.01
    lda_plus_u = .TRUE.
    occupations = "fixed"
    nelec = 98
    nelup = 49
    neldw = 49
    Hubbard_U(2) = 4.0
    Hubbard_U(3) = 4.0
 /
 &electrons
    conv_thr = 1e-8,
    mixing_mode = 'plain'
    mixing_beta=0.1,
    startingpot ='file'
    startingwfc ='file'
 /