[Pw_forum] very high pressure in scf

[Stefano de Gironcoli]

with this input the Fe-N distance is some 1.2 A... I'm pretty sure it 
cannot be the intended structure
Are you sure the system is not in crystal coordinate ?
  stefano

On 05/26/2011 04:13 PM, Sanjeev Gupta wrote:
> 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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