[Pw_forum] from electrons : error # 1 charge is wrong

[dev sharma]

Thanks Sir,
Its neel here but i use my friend  Dev Sharma's email Id also because gmail
shows all reply in one window :):)
thank you very much sir,

Neel,
University of Delhi


On Thu, Sep 24, 2009 at 3:45 PM, Lorenzo Paulatto  wrote:

> In data 24 settembre 2009 alle ore 12:03:02, dev sharma
>  ha scritto:
>
> > Dear Sir,
> >  what i was find in my output file  ,  is that  the structure is
> > metallic and asking for smearing and nosym see output below. I am doing
> > calculation on ZnO doped with N, with one Zn replaced by N. Sir any
> > comment or
> > suggestion on this as ZnO is a insulator with band gap 3.32 eV approx.
> > And when i am giving the smearing and set nosym=.true., the error is
> > removed and positions are being releaxed.
>
> I'm not sure I've understood your problem correctly, but in general, if
> you replace an atom with another there is no guarantee that the resulting
> crystal will still be insulator!
>
> In particular, by replacing a Zn (12 electrons in valence) with a Nitrogen
> (5 electrons in valence) you will change the parity of the total number of
> electrons in the cell: if before you had an even number of electrons than
> it will become odd, i.e. if before you had an insulator than you will have
> a conductor. Keep in mind that you're not just replacing *one* atom,
> you're replacing one atom *per unit cell*.
>
> best regards
>
> P.S. I'm confused... are you Neel Sing?
>
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/
>
> *** save italian brains ***
>  http://saveitalianbrains.wordpress.com/
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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[Pw_forum] from electrons : error # 1 charge is wrong

[dev sharma]

Dear Sir,
 what i was find in my output file  ,  is that  the structure is  metallic
and asking for smearing and nosym see output below. I am doing  calculation
on ZnO doped with N, with one Zn replaced by N. Sir any comment or
suggestion on this as ZnO is a insulator with band gap 3.32 eV approx. And
when i am giving the smearing and set nosym=.true., the error is removed and
positions are being releaxed.


 Program PWSCF v.4.0.2  starts ...
 Today is 24Sep2009 at 15:13:53

 Parallel version (MPI)

 Number of processors in use:   4
 R & G space division:  proc/pool =4

 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW

 Current dimensions of program pwscf are:
 Max number of different atomic species (ntypx) = 10
 Max number of k-points (npk) =  4
 Max angular momentum in pseudopotentials (lmaxx) =  3
 Message from routine setup:
 the system is metallic, specify occupations
 Message from routine setup:
 Dynamics, you should have no symmetries


Thanks In Advance,
Neel Singh ,
University of Delhi,
India



On Thu, Sep 24, 2009 at 1:41 PM, Lorenzo Paulatto  wrote:

> Dear Neel,
> I only wish to add one remark to what has been already said by Sreekar and
> Gabriele.
>
> > ecutwfc = 40.0
>
> you have specified ecutwfc, but not ecutrho, which will be set to
> 4*ecutwfc=160Ry. Nevertheless, as you are using ultrasoft pseudopotential
> your choice is not very wise; you can probably decrease ecutwfc a bit
> (like 25-30%), but your definitely should increase ecutrho consistently
> (about 8-12 times ecutwfc).
>
> best regards.
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/
>
> *** save italian brains ***
>  http://saveitalianbrains.wordpress.com/
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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[Pw_forum] from electrons : error # 1 charge is wrong

[Lorenzo Paulatto]

In data 24 settembre 2009 alle ore 12:03:02, dev sharma  
 ha scritto:

> Dear Sir,
>  what i was find in my output file  ,  is that  the structure is   
> metallic and asking for smearing and nosym see output below. I am doing   
> calculation on ZnO doped with N, with one Zn replaced by N. Sir any  
> comment or
> suggestion on this as ZnO is a insulator with band gap 3.32 eV approx.  
> And when i am giving the smearing and set nosym=.true., the error is  
> removed and positions are being releaxed.

I'm not sure I've understood your problem correctly, but in general, if  
you replace an atom with another there is no guarantee that the resulting  
crystal will still be insulator!

In particular, by replacing a Zn (12 electrons in valence) with a Nitrogen  
(5 electrons in valence) you will change the parity of the total number of  
electrons in the cell: if before you had an even number of electrons than  
it will become odd, i.e. if before you had an insulator than you will have  
a conductor. Keep in mind that you're not just replacing *one* atom,  
you're replacing one atom *per unit cell*.

best regards

P.S. I'm confused... are you Neel Sing?


-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

 *** save italian brains ***
  http://saveitalianbrains.wordpress.com/

[Pw_forum] from electrons : error # 1 charge is wrong

[sreekar guddeti]

>Hi,
Hi Neel

>?i am trying to relax a structure but after two iteration i am getting this
error,

 from electrons : error # 1
 charge is wrong

have a look at this
http://www.democritos.it/pipermail/pw_forum/2008-April/008784.html

occupations = 'fixed' is for insulators and # of bands computed = nelec/2
mostly during iteration electrons are crossing over to higher bands. hence
the underestimation of integrated charge.

u can always dig in through the archives which has a wealth of helpful
information
and we all would be grateful if u could specify your affiliation. it gives a
good estimate of the extent of the spread of our community, a community
which adheres to the philosophy of using, distributing and writing free
software.

sincerely,
Sreekar Guddeti
B.Tech + M.Tech
Physics Dept
IIT Bombay
India




-- 
Sreekar Guddeti
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[Pw_forum] from electrons : error # 1 charge is wrong

[Lorenzo Paulatto]

Dear Neel,
I only wish to add one remark to what has been already said by Sreekar and  
Gabriele.

> ecutwfc = 40.0

you have specified ecutwfc, but not ecutrho, which will be set to  
4*ecutwfc=160Ry. Nevertheless, as you are using ultrasoft pseudopotential  
your choice is not very wise; you can probably decrease ecutwfc a bit  
(like 25-30%), but your definitely should increase ecutrho consistently  
(about 8-12 times ecutwfc).

best regards.

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

 *** save italian brains ***
  http://saveitalianbrains.wordpress.com/

[Pw_forum] from electrons : error # 1 charge is wrong

[Neel Singh]

Hi,

?i am trying to relax a structure but after two iteration i am getting this 
error, Please help or advice, My input file is listed below.
Thanks in advance

?iteration #? 1 ecut=??? 40.00 Ry beta=0.20
 Davidson diagonalization with overlap
 ethr =? 1.00E-02,? avg # of iterations =? 1.0

 total cpu time spent up to now is??? 252.18 secs

 WARNING: integrated charge=?? 286.8000, expected=?? 287.

 total energy? = -2892.51662082 Ry
 Harris-Foulkes estimate?? = -2894.39255945 Ry
 estimated scf accuracy??? http://in.yahoo.com/trynew
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[Pw_forum] from electrons : error # 1 charge is wrong

[Gabriele Sclauzero]

This question as been asked n! times... please first check forum archives at
http://www.democritos.it/pipermail/pw_forum/

troubleshooting section of user guide,
http://www.quantum-espresso.org/user_guide/user_guide.html

FAQs,
http://www.quantum-espresso.org/wiki/index.php/Frequently_Asked_Questions

...

Posting an incomplete input file does not allow anyone to check if your 
structure is 
correct. Anyway you can do it by yourself using xcrysden, if you haven't yet.

Please, make an effort to put your name and affiliation at the bottom of your 
next mails. 
Thanks!

Regards,


Gabriele


Neel Singh wrote:
> Hi,
> 
>  i am trying to relax a structure but after two iteration i am getting 
> this error, Please help or advice, My input file is listed below.
> Thanks in advance
> 
>  iteration #  1 ecut=40.00 Ry beta=0.20
>  Davidson diagonalization with overlap
>  ethr =  1.00E-02,  avg # of iterations =  1.0
> 
>  total cpu time spent up to now is252.18 secs
> 
>  WARNING: integrated charge=   286.8000, expected=   287.
> 
>  total energy  = -2892.51662082 Ry
>  Harris-Foulkes estimate   = -2894.39255945 Ry
>  estimated scf accuracy< 6.18305675 Ry
> 
>  iteration #  2 ecut=40.00 Ry beta=0.20
>  Davidson diagonalization with overlap
>  ethr =  2.15E-03,  avg # of iterations =  2.0
> 
>  total cpu time spent up to now is438.77 secs
> 
>  WARNING: integrated charge=   286.60793701, expected=   287..
> 
>  
> %%
>  from electrons : error # 1
>  charge is wrong
>  
> %%
> 
>  stopping ...
> rank 2 in job 1  localhost.localdomain_55326   caused collective abort 
> of all ranks
>   exit status of rank 2: killed by signal 9
> 
> 
> Relax input file
> ==]
> 
> &control
> calculation='relax',
> restart_mode='from_scratch',
> prefix='ZnO'
> wf_collect=.true.
> pseudo_dir = '/home/sushil/pseudo/',
> outdir='/home/sushil/kajal/dopedZnO/temp'
> tprnfor = ..true. ,
> 
>  /
>  &system
> ibrav = 4, nat=  32, ntyp=3,celldm(1)=12.280421,
> celldm(3) =1.60203 ,ecutwfc = 40.0,occupations='fixed',
> 
>  /
>  &electrons
> mixing_beta = 0.2
> conv_thr =  1.0e-6
> startingpot = 'atomic' ,
> startingwfc = 'atomic' ,
> diagonalization = 'david',
>   
>  /
> &ions
>   ion_dynamics='damp',
>   pot_extrapolation = "second_order",
>   /
> 
> ATOMIC_SPECIES
>   Zn65.39 Zn.pw91-n-van.UPF
>   O 15.9994   O.pw91-van_ak.UPF
>   N 14.00674  N.pw91-van_ak.UPF
> 
> ATOMIC_POSITIONS {crystal}
>   Zn0.1650.3350.000
>   /
>   /
>   Zn0.8350.6650.750
> 
> K_POINTS {automatic}
>   4 4 2 0 0 0
> 
> 
> 
>  From cricket scores to your friends. Try the Yahoo! India Homepage! 
> 
> 
> 
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
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-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
| skype: gurlonotturno |
o  o