Please have a look at: 1) with oxygen: > &system > ibrav=1, > celldm(1)=14.0, > nat=1, > ntyp=1, > nbnd=6, > nosym=.true., > ecutwfc=27.0, > ecutrho=216.0,
and then > &SYSTEM > ibrav = 6, > celldm(1) = 8.6714, > celldm(3) = 6.923880978, > nat = 29, > ntyp = 2, > ecutwfc = 55.D0,ecutrho=600.0, According to your input files there are lots of reasons to get incompatible nr1,nr2,nr3. At least, two of them I suggested turned out to be correct: different symmetry and lattice vectors. One more reason is different ecutwfc. To me it is unclear, how you are going to contract the charge density for crystals of two different symmetry? Bests, Eyvaz. --- Hashem Al-Yamani <hashem.yamani at gmail.com> wrote: > Thanx alot Eyvaz and all .... In fact am still > working on it .... please > tell me if am wrong but I think the problem is due > to different - or lets > say - incompatible data between the system input > file and the adsorbed > oxygen ..... am sending the two input files data as > it might help ..... > > > *The oxygen input file was : * > > &control > calculation='scf', > restart_mode='from_scratch', > > pseudo_dir='/home/new_generation/espresso-3.2/pseudo/' > outdir='/home/new_generation/espresso-3.2/tmp/' > prefix = 'O' > / > &system > ibrav=1, > celldm(1)=14.0, > nat=1, > ntyp=1, > nbnd=6, > nosym=.true., > ecutwfc=27.0, > ecutrho=216.0, > occupations='from_input', > nspin=2, > starting_magnetization(1)=0.5d0, > / > &electrons > mixing_beta=0.25, > conv_thr=1.0E-8, > / > ATOMIC_SPECIES > O 15.99994 O.pbe-rrkjus.UPF > ATOMIC_POSITIONS > O 0.000000000 0.000000000 0.000000000 > K_POINTS (gamma) > OCCUPATIONS > 1.0 1.0 1.0 1.0 0.0 0.0 > 1.0 0.33333333333 0.33333333333 0.33333333333 0.0 > 0.0 > > ------------------------------------------------------------------------------------------ > > > *And the whole system input file was : * > > &CONTROL > calculation = "scf", > restart_mode = 'from_scratch' , > prefix = 'IrO2-OtopIr', > outdir = > '/home/new_generation/espresso-3.2-2/tmp', > pseudo_dir = > '/home/new_generation/espresso-3.2-2/pseudo' > / > &SYSTEM > ibrav = 6, > celldm(1) = 8.6714, > celldm(3) = 6.923880978, > nat = 29, > ntyp = 2, > ecutwfc = 55.D0,ecutrho=600.0, > occupations = "smearing", > smearing = "methfessel-paxton", > degauss = 0.03D0, > / > &ELECTRONS > electron_maxstep =300, > conv_thr = 1.D-8, > mixing_beta = 0.3D0, > startingpot = 'atomic' > startingwfc = 'atomic' > / > &IONS > ion_dynamics = 'bfgs', > / > ATOMIC_SPECIES > Ir 192.217 Ir.pbe-n-rrkjus.UPF.txt > O 15.999 O.pbe-rrkjus.UPF > ATOMIC_POSITIONS (bohr) > Ir 0.000000000 0.000000000 -12.223315777 > Ir -4.335700000 4.335700000 -9.151253653 > Ir 0.000000000 0.000000000 -6.022199397 > Ir -4.335700000 4.335700000 -3.039010085 > Ir 0.000000000 0.000000000 0.000000000 > Ir -4.335700000 4.335700000 3.039010085 > Ir 0.000000000 0.000000000 6.022199397 > Ir -4.335700000 4.335700000 9.151253653 > Ir 0.000000000 0.000000000 12.223315777 > O 0.000000000 0.000000000 15.557622468 > O 0.000000000 0.000000000 -15.557622468 > O 2.674536021 2.674536021 0.000000000 > O -2.674536021 -2.674536021 0.000000000 > O 1.669820608 -1.669820608 -3.018450895 > O 1.669820608 -1.669820608 3.018450895 > O -1.669820608 1.669820608 -3.018450895 > O -1.669820608 1.669820608 3.018450895 > O 2.671662729 2.671662729 -6.079652442 > O 2.671662729 2.671662729 6.079652442 > O -2.671662729 -2.671662729 -6.079652442 > O -2.671662729 -2.671662729 6.079652442 > O 1.644951111 -1.644951111 -9.029413066 > O 1.644951111 -1.644951111 9.029413066 > O -1.644951111 1.644951111 -9.029413066 > O -1.644951111 1.644951111 9.029413066 > O 2.558767457 2.558767457 -11.893600003 > O 2.558767457 2.558767457 11.893600003 > O -2.558767457 -2.558767457 -11.893600003 > O -2.558767457 -2.558767457 11.893600003 > K_POINTS (automatic) > 12 12 1 0 0 0 > > > Please tell me if you can see the problem ..... > thanks again > > Have a nice day . > > Hashem Al-Yamani > Computational physics department > Jordan Univ. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ------------------------------------------------------------------- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, IFM, Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com ____________________________________________________________________________________ Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now. http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ
