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 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110526/f949df1e/attachment.htm
