Thanks Gabriele Sclauzero, I tried to do same, but when i compile QE-ABINIT, then i got one error.
*gfortran: /opt/espresso-4.3/flib/error.o: No such file or directory* what is problem here. Best On Fri, May 27, 2011 at 12:14 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote: > 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> <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 >> >> > _______________________________________________ > 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* > > > _______________________________________________ > 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/eca232c5/attachment.htm
