Dear Sir, Thank you for kind reply.
Here i am attaching the input file of ABINIT which gives less pressure for same structure as i have taken in PWSCF (I mentioned in my previous mail). Please look in this matter and suggest me. #********** input file from abinit code...... ndtset 1 acell 5.30 5.30 19.65615823 dilatmx 1.02 toldfe 1.0d-6 #Common data**************** ixc 11 kptopt 1 nshiftk 1 shiftk 0.0 0.0 0.5 ngkpt 6 6 6 ecut 30 ecutsm 0.5 ntime 50 iscf 7 nstep 50 nband 32 angdeg 90 90 120 spgroup 166 brvltt 0 occopt 3 tsmear 0.01 natom 9 typat 1 2 2 1 2 2 1 2 2 ntypat 2 znucl 26 7 xred -1.8503717077E-17 -1.8503717077E-17 -1.8503717077E-17 ........... ............ ........... 3.3333333333E-01 6.6666666667E-01 2.2599217437E-01 chkprim 0 #**************************************************************************** 1,1 Top On Fri, May 27, 2011 at 1:16 AM, Stefano de Gironcoli <degironc at sissa.it>wrote: > 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> > <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 listPw_forum at > pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum > > > > > _______________________________________________ > Pw_forum mailing listPw_forum at > pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing listPw_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 > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110527/19dc0e10/attachment-0001.htm
