[Pw_forum] Ghost States

[George Amolo]

Hello Phillip,

Greetings in the name of our Lord Jesus Christ. Merry Christmas although I
do not know how you are celebrating it. Itedo kuon gi rech? Kose?

I have done the marking and can spare some time to do the work again. I
already send some jobs to CHPC where I see tens of jobs that are yours which
have huge wall times.

Please update me on how your work is going on:

Exactly what defects are you looking at?
What is the size of your cell? Still 96 atoms?
Have you checked to see that whatever values you have calculated do no
change with a larger cell?

Hoping to hear from you soon

george



On Fri, Dec 10, 2010 at 11:54 AM, Phillip Nyawere <pnyawere at gmail.com>wrote:

> Dear pwscf
>  I am doing a "relax" calculation by shifting the position of an atom in a
> supercell. Some sites appear unfavorable and one of them is hear below
> showing the presence of a ghost state. Could anyone give me an idear of how
> to remove the ghost sites (energy) in a calculation? Part of the output is
> here:
>
> k = 0.0000 0.0000 0.0000 ( 36612 PWs)   bands (ev):
>   -30.6867 -19.5462 -19.4947 -19.4037 -19.3662 -19.3332 -19.2705 -19.2304
>    -19.1717 -19.1681 -19.1466 -19.1386 -19.1164 -19.1036 -19.0976 -19.0943
>    -19.0939 -19.0851 -19.0845 -19.0825 -19.0527 -19.0276 -19.0078 -18.9858
>    -18.9681 -18.9567 -18.9032 -18.8883 -18.8418 -18.8179 -18.8140 -18.7612
>    -16.0244 -16.0133 -15.9881 -15.9532 -15.9512 -15.9385 -15.9291 -15.9228
>    -15.9189 -15.9102 -15.9075 -15.8753 -15.8739 -15.8689 -15.8610 -15.8544
>    -15.8478 -15.8397 -15.8373 -15.8212 -15.8090 -15.8056 -15.8013 -15.8011
>    -15.7823 -15.7817 -15.7715 -15.7649 -15.7627 -15.7584 -15.7468 -15.7436
>    -15.7351 -15.7292 -15.7268 -15.7206 -15.7142 -15.7116 -15.6975 -15.6971
>    -15.6943 -15.6870 -15.6812 -15.6688 -15.6646 -15.6594 -15.6557 -15.6490
>    -15.6428 -15.6409 -15.6229 -15.6099 -15.6036 -15.6026 -15.5933 -15.5905
>    -15.5677 -15.4540 -15.2097 -15.0390 -14.9480 -14.9457 -13.8970  -8.5916
>     -8.4985  -6.7400  -4.8562  -4.8507  -4.7891  -4.7626  -4.7525  -4.7343
>     -4.6927  -4.6912  -4.6645  -4.6403  -4.6237  -4.6234  -4.6209  -4.6134
>     -4.6053  -4.5858  -4.5672  -4.5576  -4.5273  -4.5016  -4.4944  -4.4676
>     -4.4578  -4.4492  -4.4396  -4.4155  -4.4061  -4.3838  -4.3792  -4.3767
>     -4.3725  -4.3714  -4.3711  -4.3593  -4.3566  -4.3515  -4.3489  -4.3463
>     -4.3440  -4.3399  -4.3383  -4.3366  -4.3351  -4.3343  -4.3326  -4.3321
>     -4.3299  -4.3266  -4.3264  -4.3241  -4.3239  -4.3229  -4.3224  -4.3206
>     -4.3189  -4.3165  -4.3158  -4.3152  -4.3045  -4.3029  -4.2829  -4.2798
>
>
> --
> Phillip W. Otieno Nyawere,
> International Center for Theoretical Physics, ICTP,
> Strada Costiera, 11 - 34014217,
> Leonardo Building,
> Office 305,
> Trieste,
> Italy.
> Tel +393382213805 office +39 040 2240 217
> pnyawere at gmail.com, potieno at kabarak.ac.ke
>
> God raises the meek from the ground and sits them with Kings.
>
>
>
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>
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