Do you know that there is a free tool converting input file from ab-init to PWscf format? You can download it from qe-forge. http://qe-forge.org/frs/?group_id=10 I've never used it, but you can give it a try to see if you get the same PWscf input.
HTH GS Il giorno 27/mag/2011, alle ore 06.19, Sanjeev Gupta ha scritto: > 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>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 > > > _______________________________________________ > 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 ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110527/242f651d/attachment.htm
