[Pw_forum] Ghost States

[Phillip Nyawere]

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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