[Pw_forum] error in scf calculation

[Stefano de Gironcoli]

IONS inamelist is read and used only if atoms are allowed to move 
(relax, md or vc-relax,vc-md type of calculation);
CELL namelist is read and used only if you do a vc-md of vc-relax 
calculation not when doing just a scf calculation, hence the warning 
message saying that they are present but have been ignored.

stefano

Yansun Yao wrote:

>Dear Pwscf users,
>   I am doing a scf calculation of Al(OH)3. At the very beginning of the output
>file the warning come as:
>   Warning: card  &IONS ignored
>   Warning: card     ION_DYNAMICS = 'DAMP', UPSCALE=20.0, ignored
>   Warning: card  / ignored
>   Warning: card  &CELL ignored
>   Warning: card     CELL_DYNAMICS = 'DAMP-PR', PRESS=0.0, ignored
>   Warning: card  / ignored
>      warning: symmetry operation #  6 not allowed.   fractional translation:
>      -0.5000000  0.0000000 -0.4717471  in crystal coordinates
> This is the input file:
>
>   &control
>    calculation='scf',
>    restart_mode='from_scratch',
>    prefix='aloh3'
>    pseudo_dir = '/home/espresso-2.1.4/pseudo/',
>    outdir='/home/tmp/'
> /
> &system
>    ibrav = 8, celldm(1) = 16.59746, celldm(2) = 0.58124 , celldm(3) = 1.05989,
>nat=  56, ntyp= 3,
>    ecutwfc = 300.0, occupations = 'fixed'
> /
> &electrons
>    mixing_beta = 0.7
>    conv_thr =  1.0d-10
> /
> &ions
>    ion_dynamics = 'damp', upscale=20.0,
> /
> &cell
>    cell_dynamics = 'damp-pr', press=0.0,
> /
>ATOMIC_SPECIES
>  Al 26.98       Al.pbe-rrkj.UPF
>  O  15.9994     O.pbe-rrkjus.UPF
>  H  1.008       H.pbe-rrkjus.UPF
>ATOMIC_POSITIONS
> Al   0.3348      0.0345      0.9857
> Al   0.1652     -0.0345      1.4857
> Al  -0.3348      0.5345     -0.4857
> Al   0.8348      0.4655     -0.9857
> Al  -0.3348     -0.0345     -0.9857
> Al   0.8348      0.0345     -0.4857
> Al   0.3348      0.4655      1.4857
> Al   0.1652      0.5345      0.9857
> O    0.9816      0.6360      0.8869
> O   -0.4816     -0.6360      1.3869
> O   -0.9816      1.1360     -0.3869
> O    1.4816     -0.1360     -0.8869
> O   -0.9816     -0.6360     -0.8869
> O    1.4816      0.6360     -0.3869
> O    0.9816     -0.1360      1.3869
> O   -0.4816      1.1360      0.8869
> O    0.3018      0.7334      0.8665
> O    0.1982     -0.7334      1.3665
> O   -0.3018      1.2334     -0.3665
> O    0.8018     -0.2334     -0.8665
> O   -0.3018     -0.7334     -0.8665
> O    0.8018      0.7334     -0.3665
> O    0.3018     -0.2334      1.3665
> O    0.1982      1.2334      0.8665
> O    0.8300      0.1387      0.9088
> O   -0.3300     -0.1387      1.4088
> O   -0.8300      0.6387     -0.4088
> O    1.3300      0.3613     -0.9088
> O   -0.8300     -0.1387     -0.9088
> O    1.3300      0.1387     -0.4088
> O    0.8300      0.3613      1.4088
> O   -0.3300      0.6387      0.9088
> H    0.9573      0.8260      0.8928
> H   -0.4573     -0.8260      1.3928
> H   -0.9573      1.3260     -0.3928
> H    1.4573     -0.3260     -0.8928
> H   -0.9573     -0.8260     -0.8928
> H    1.4573      0.8260     -0.3928
> H    0.9573     -0.3260      1.3928
> H   -0.4573      1.3260      0.8928
> H    0.3877      0.6600      0.8110
> H    0.1123     -0.6600      1.3110
> H   -0.3877      1.1600     -0.3110
> H    0.8877     -0.1600     -0.8110
> H   -0.3877     -0.6600     -0.8110
> H    0.8877      0.6600     -0.3110
> H    0.3877     -0.1600      1.3110
> H    0.1123      1.1600      0.8110
> H    0.8048      0.1696      0.8062
> H   -0.3048     -0.1696      1.3062
> H   -0.8048      0.6696     -0.3062
> H    1.3048      0.3304     -0.8062
> H   -0.8048     -0.1696     -0.8062
> H    1.3048      0.1696     -0.3062
> H    0.8048      0.3304      1.3062
> H   -0.3048      0.6696      0.8062
>K_POINTS {automatic}
> 3,6,3,0,0,0
>  From the previous posts, it looks like the symmetry warning is halmless?  I
>have no idea about thoese card warnings. Could you please give me some help?
>Thank you in advance !
>                                                  Yansun
>                                       University of Saskatchewan
>
>
>
>
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