Dear Maxim<br><br>Thank for kind reply.<br><br>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<br>
1. for abinit <br><br>a=5.359168252 Bohr<br>b=5.359168252 Bohr<br>c=20.08294707 Bohr<br><br>2. for PWSCF<br><br>ibrav=4,<br>celldm(1) = 5.359168242 Bohr<br>celldm(3) = 3.7474<br><br>Part of my input file is :<br><br>PWSCF<br>
<br>&control<br> calculation = 'scf'<br> prefix='FeN2',<br> restart_mode='from_scratch',<br> outdir='./'<br> pseudo_dir = '/',<br> tstress = .true.<br> tprnfor = .true.<br>
etot_conv_thr = 1.0d-5,<br> forc_conv_thr = 1.0d-4,<br> /<br> &system<br> ibrav=4,<br> celldm(1) = 5.359168242,<br> celldm(3) = 3.7474<br> nat=9,<br> ntyp=2,<br> nosym =.true.,<br> ecutwfc = 20,<br>
ecutrho=200,<br> occupations='smearing',<br> smearing='m-p',<br> degauss=0.001,<br> /<br> &electrons<br> mixing_mode = "local-TF",<br> mixing_beta = 0.700000,<br>
conv_thr = 1.0d-10,<br>/<br>ATOMIC_SPECIES<br>Fe 55.845 Fe.pbe-sp-van.UPF<br>N 14.0067 N.pbe-van_ak.UPF<br>ATOMIC_POSITIONS<br>Fe -1.8503717077E-17 -1.8503717077E-17 -1.8503717077E-17<br>N -1.8503717077E-17 -1.8503717077E-17 4.4000000000E-01<br>
<br>..........................................<br><br>N 3.3333333333E-01 6.6666666667E-01 2.2666666667E-01<br>K_POINTS automatic<br>6 6 6 0 0 0<br><br><br><div class="gmail_quote">Best Regards<br><br><br></div>Sanjay D. Gupta<br>
Research Fellow<br>Department of Physics,<br>Bhavnagar University, Bhavnagar-364 022<br>Gujarat, Mobile-9879666643<br>
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