[Pw_forum] very high pressure in scf

[Sanjeev Gupta]

Dear Maxim

Thank for kind reply.

My unit cell is as same in ABINIT  as in pwscf in Bohr  unit. In addition I
am using the spacegroup 166   (R3(bar)M) space group with conventional unit
cell rather than primitive unit cell the lattice parameter is taken as below
1. for abinit

a=5.359168252 Bohr
b=5.359168252 Bohr
c=20.08294707 Bohr

2. for PWSCF

ibrav=4,
celldm(1) = 5.359168242 Bohr
celldm(3) = 3.7474

Part of my input file is :

PWSCF

&control
    calculation = 'scf'
    prefix='FeN2',
    restart_mode='from_scratch',
    outdir='./'
    pseudo_dir = '/',
    tstress = .true.
    tprnfor = .true.
    etot_conv_thr = 1.0d-5,
    forc_conv_thr = 1.0d-4,
 /
 &system
    ibrav=4,
    celldm(1) = 5.359168242,
    celldm(3) = 3.7474
    nat=9,
    ntyp=2,
    nosym =.true.,
    ecutwfc = 20,
    ecutrho=200,
    occupations='smearing',
    smearing='m-p',
    degauss=0.001,
 /
 &electrons
     mixing_mode     = "local-TF",
     mixing_beta     =  0.700000,
     conv_thr        =  1.0d-10,
/
ATOMIC_SPECIES
Fe  55.845  Fe.pbe-sp-van.UPF
N   14.0067 N.pbe-van_ak.UPF
ATOMIC_POSITIONS
Fe    -1.8503717077E-17 -1.8503717077E-17 -1.8503717077E-17
N     -1.8503717077E-17 -1.8503717077E-17  4.4000000000E-01

..........................................

N      3.3333333333E-01  6.6666666667E-01  2.2666666667E-01
K_POINTS automatic
6 6 6 0 0 0


Best Regards


Sanjay D. Gupta
Research Fellow
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, Mobile-9879666643
email:guptasanjay_56 at yahoo.co.in
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