Two problems: 1) as the compiler compiler/loader clearly states, it cannot find an object file called "error.o", which it expects to find in the flib/ directory. Compile error.f (or whatever it is called the source file for that that routine) and give it another try.
2) you are probably a bit too lazy. is it really that difficult to understand what each variable of your input file means and translate them by yourself from the abinig to the qe format? I am sure it won't take more that a few hours of work ...I can assure you that understanding what a code is doing for you is a rewarding experience ... SB On May 27, 2011, at 9:11 AM, Sanjeev Gupta wrote: > 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>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 > > > _______________________________________________ > 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 --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110527/5edbc2bc/attachment.htm
