[Pw_forum] Incompatable nr1 or nr2 or nr3
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Thu Jan 31 20:11:08 CET 2008
> 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
>
>
>
>
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=== 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
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