> different symmetry and lattice vectors Sorry, I have mistaken: lattice parameters, but not lattice vectors.
Bests, Eyvaz. --- Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote: > 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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > === message truncated === ------------------------------------------------------------------- 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 ____________________________________________________________________________________ Never miss a thing. Make Yahoo your home page. http://www.yahoo.com/r/hs
