[Pw_forum] erro wrong attomic cordinates for 5-0 nanotub

[meisam aghtar]

Dear all 
thank hande for your answer.
the pw run for celldm(1)=17 is done of course with this message: davidson diagnolization with overlap in the output. but for the upper celldms the run stops. 
there is no overlap in xcrysden visualization.


----- Original Message ----
From: Hande Ustunel <hande at newton.physics.metu.edu.tr>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Sunday, December 9, 2007 7:13:45 PM
Subject: Re: [Pw_forum] erro wrong attomic cordinates for 5-0 nanotub

Dear Meisam,

Your cell is still not periodic and there is still overlap between your
atoms. I believe it would be OK if you just chopped off the atoms forming
the leftmost ring of your nanotube. This would amount to just getting rid
of the last five atoms while keeping everything the same. Please invest
some time in visualizing your structure with xcrysden and paying attention
to its error messages.

Best of luck, 
Hande

On Sun, 9 Dec 2007, meisam aghtar wrote:

> Dear all
> during optimizing the a lattice in a zigzag nanotube there was a problem , the run for celldm(1) is done but for the upper cell dimensions it stops and the error is : wrong atomic cordinates. of cours in the output file of the former is written : davidson diagnolization with overlap . I don't know if it makes problem.
> input:
> &CONTROL
>                  calculation = 'scf' ,
>                restart_mode = 'restart' ,
>                      outdir = '/home/meisam/projhe/5-0/band/scratch/' ,
>                  pseudo_dir = '/home/meisam/espresso-3.1.1/pseudo/' ,
>                      prefix = 'cnt18-scf' ,
>  /
>  &SYSTEM
>                        ibrav = 4,
>                    celldm(1) = 18,
>                    celldm(3) = 0.447232826,
>                          nat = 25,
>                        ntyp = 1,
>                      ecutwfc = 30 ,
>  /
>  &ELECTRONS
>  /
> ATOMIC_SPECIES
>    C  12.00000  C.pz-vbc.UPF
> ATOMIC_POSITIONS angstrom
>    C      1.958200000    0.000000000  -1.420000000
>    C      0.605100000    1.862300000  -1.420000000
>    C    -1.584200000    1.151000000  -1.420000000                                                  
>    C    -1.584200000  -1.151000000  -1.420000000
>    C      0.605100000  -1.862300000  -1.420000000
>    C      1.584200000    1.151000000  -0.710000000
>    C    -0.605100000    1.862300000  -0.710000000
>    C    -1.958200000    0.000000000  -0.710000000
>    C    -0.605100000  -1.862300000  -0.710000000
>    C      1.584200000  -1.151000000  -0.710000000
>    C      1.584200000    1.151000000    0.710000000
>    C    -0.605100000    1.862300000    0.710000000
>    C    -1.958200000    0.000000000    0.710000000
>    C    -0.605100000  -1.862300000    0.710000000
>    C      1.584200000  -1.151000000    0.710000000
>    C      1.958200000    0.000000000    1.420000000
>    C      0.605100000    1.862300000    1.420000000
>    C    -1.584200000    1.151000000    1.420000000
>    C    -1.584200000  -1.151000000    1.420000000
>    C      0.605100000  -1.862300000    1.420000000
>    C      1.958200000    0.000000000    2.840000000
>    C      0.605100000    1.862300000    2.840000000
>    C    -1.584200000    1.151000000    2.840000000
>    C    -1.584200000  -1.151000000    2.840000000
>    C      0.605100000  -1.862300000    2.840000000
> K_POINTS automatic
>  1 1 14  1 1 1
> 
> 
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-- 
Hande Ustunel
Department of Physics
Office 439
Middle East Technical University
Ankara 06531, Turkey
Tel : +90 312 210 3264
http://www.physics.metu.edu.tr/~hande

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