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I think the two structures are not the same, or some of the
parameters have non equivalent <br>
values.<br>
stefano<br>
<br>
On 05/26/2011 08:50 PM, Sanjeev Gupta wrote:
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cite="mid:BANLkTim7Rq8Ha8X5Di1viWc1vrGTXpcMdA@mail.gmail.com"
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<pre wrap="">Dear Sir,
Thanks for reply.
On Thu, May 26, 2011 at 10:23 PM, Stefano de Gironcoli <a class="moz-txt-link-rfc2396E" href="mailto:degironc@sissa.it"><degironc@sissa.it></a>wrote:
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<pre wrap=""> 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
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<pre wrap="">Yes, its true that while looking from xcrysden particularly the bond
lengths between the Fe-N and N-N but i am very surprised why both ABINIT
and PWSCF code gives such vast Difference in calculated Pressure for the
identical geometry which is not cleared yet. Here the bond lenth Fe-N is
~1.24Ang.
Please Suggest More.
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<pre wrap="">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, <a class="moz-txt-link-abbreviated" href="mailto:Mobile-9879666643email:guptasanjay_56@yahoo.co.in">Mobile-9879666643email:guptasanjay_56@yahoo.co.in</a>
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