[Pw_forum] Incompatable nr1 or nr2 or nr3

[Eyvaz Isaev]

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.
> > _______________________________________________
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> 


-------------------------------------------------------------------
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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