[Pw_forum] Help me with the Band Structure Calculation

[lan haiping]

Hi, Deng,
 this error is due to more or less lines you give in the input file.  I
checked the subroutine, and found that this error will be called for two
situations , the one is wrong format, the other is wrong lines. Since your
format for kpoints card is right, i think the most probability is wrong
lines you gave . This situation may be due to transferring files from
windows to linux.

Regards,
On Mon, Feb 23, 2009 at 12:43 PM, 潘登 <panda.deng.pan at gmail.com> wrote:

> Dear All,
>
>  I was trying to do a Band calculation, and I got a error message like this
> :
>
>      from card_kpoints : error #         1
>      error or end of file while reading tpiba k points
>
> The inputs is :
>
>  &control
>     calculation = 'bands'
>     restart_mode='from_scratch'
>     prefix='BaNiAs',
>     pseudo_dir = '/disk2/xgwan/Quantum-Espresso/espresso-4.0.3/pseudo/',
>     outdir='/disk2/xgwan/tmp/'
>     wf_collect=.true.
>  /
>  &system
>     ibrav=7,
>     celldm(1)=7.7702,
>     celldm(3)=2.806,
>     nat=10,
>     ntyp=3,
>     ecutwfc = 40.0
>     occupations= 'tetrahedra'
>  /
>  &electrons
>     diagonalization = 'cg'
>     mixing_beta = 0.7
>     conv_thr =  1.0d-6
>  /
> ATOMIC_SPECIES
>  Ba 56.00 Ba.pbe-nsp-van.UPF
>  Ni 28.00 Ni.pbe-nd-rrkjus.UPF
>  As 33.00 As.pbe-n-van.UPF
> ATOMIC_POSITIONS {crystal}
>  Ba 0.0000 0.0000  0.0000
>  Ba 0.0000 0.0000  0.5000
>  Ni 0.5000 0.0000  0.2500
>  Ni 0.0000 0.5000  0.2500
>  Ni 0.5000 0.0000  0.7500
>  Ni 0.0000 0.5000  0.7500
>  As 0.0000 0.0000  0.3476
>  As 0.0000 0.0000  0.6524
>  As 0.0000 0.0000  0.8476
>  As 0.0000 0.0000  0.1524
> K_POINTS
>  311
>  -0.500  0.500  0.500  1
>  -0.495  0.495  0.495  2
>  -0.490  0.490  0.490  3
>  -0.485  0.485  0.485  4
>  -0.480  0.480  0.480  5
> ...
> ...
>
> I knew errors happened in the K_POINTS. And I have checked for many
> times, but I could not find where is the error.Would someone point it
> out for me ? Thanks a lot.
>
> Have nice day!
>
> Pan Deng
> Nanjing University
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>



-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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