[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 is    252.18 secs
> 
>      WARNING: integrated charge=   286.80000000, expected=   287.00000000
> 
>      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 is    438.77 secs
> 
>      WARNING: integrated charge=   286.60793701, expected=   287..00000000
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      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
>   Zn    65.39     Zn.pw91-n-van.UPF
>   O     15.9994   O.pw91-van_ak.UPF
>   N     14.00674  N.pw91-van_ak.UPF
> 
> ATOMIC_POSITIONS {crystal}
>   Zn    0.1666665    0.3333335    0.0000000
>   /
>   /
>   Zn    0.8333335    0.6666665    0.7500000
> 
> K_POINTS {automatic}
>   4 4 2 0 0 0
> 
> 
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| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
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