I think the two structures are not the same, or some of the parameters have non equivalent values. stefano
On 05/26/2011 08:50 PM, Sanjeev Gupta wrote: > Dear Sir, > Thanks for reply. > > > On Thu, May 26, 2011 at 10:23 PM, Stefano de Gironcoli<degironc at > sissa.it>wrote: > >> 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 >> > 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. > > > >> 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-9879666643email:guptasanjay_56 at yahoo.co.in >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > _______________________________________________ > 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/bfbf5f25/attachment.htm
