rel_o.rel

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Description: File rel_o.rel indicates the relaxation of the structure of a surface or slab during structural minimization. It also provides evidence as to the site energies for each ion. Note that in the current implementation it is best to look at file rel_o0001_0004.rel, which corresponds to the final coordinates as written to fin_o.res. This will be amended in future so that only one rel file is written per METADISE run.

Example
When relaxing the (110) surface of MgO using the input:

cutoff         1.00000        15.00000         0.50000        60.00000
surf
region         6.00000         6.00000        20.00000        20.00000
stack
LATT    (area =     25.076)
       0.0000000000     4.2109000000     0.0000000000
       0.0000000000     0.0000000000     5.9551118898
       2.9775559449    -0.0000000000     2.9775559449
 Miller        1       1       0
 code         1
 BASI
  MG    CORE     0.0000000000     4.2109000000     2.9775559449
  MG    CORE     0.0000000000     4.2109000000     5.9551118898
  O     CORE     0.0000000000     2.1054500000     2.9775559449
  O     SHEL     0.0000000000     2.1054500000     2.9775559449
  O     CORE     0.0000000000     2.1054500000     5.9551118898
  O     SHEL     0.0000000000     2.1054500000     5.9551118898
  MG    CORE     1.4887779724     2.1054500000     1.4887779724
  MG    CORE     1.4887779724     2.1054500000     4.4663339173
  O     CORE     1.4887779724     4.2109000000     4.4663339173
  O     CORE     1.4887779724     4.2109000000     1.4887779724
  O     SHEL     1.4887779724     4.2109000000     4.4663339173
  O     SHEL     1.4887779724     4.2109000000     1.4887779724
ends
@include poten.txt
bulk
start
minimise
conj 1
bfgs 0
newt 0
maxu 10
nokill
start
meta
surf
start
minimise
conj 0
bfgs         20
newt        600
maxu         20
nokill
start
stop

The resulting rel_o.rel is shown below. The entries showing the "relaxation displacement" are useful for inspecting where the primary atomic movements occur during relaxation. In this case, as with most surfaces, it is clear that the movement of the near-surface ions at the top dominates.

surflat
       0.0000000000     4.2109000000     0.0000000000
       0.0000000000     0.0000000000     5.9551118898
                   region 1     block 1

 ion name           relaxed coordinates            unrelaxed coordinates          relaxtion displacement Madelung + Total Energies    ion no.
 MG   CORE     0.1994     4.2109     2.9776    0.0000     4.2109     2.9776    -0.1994   -0.0000    0.0000  -43.7370  -37.8757     1
 MG   CORE     0.1994     4.2109     5.9551    0.0000     4.2109     5.9551    -0.1994   -0.0000    0.0000  -43.7370  -37.8757     2
 O    CORE     0.1395     2.1054     2.9776    0.0000     2.1055     2.9776    -0.1395    0.0000    0.0000   18.3751   18.4530     3
 O    SHEL     0.1851     2.1054     2.9776    0.0000     2.1055     2.9776    -0.1851    0.0000    0.0000  -62.2179  -56.6844     4
 O    CORE     0.1395     2.1054     5.9551    0.0000     2.1055     5.9551    -0.1395    0.0000    0.0000   18.3751   18.4530     5
 O    SHEL     0.1851     2.1054     5.9551    0.0000     2.1055     5.9551    -0.1851    0.0000    0.0000  -62.2179  -56.6844     6
 MG   CORE     1.4761     2.1055     1.4888    1.4888     2.1055     1.4888     0.0127   -0.0000   -0.0000  -50.0728  -42.4196     7
 MG   CORE     1.4761     2.1055     4.4663    1.4888     2.1055     4.4663     0.0127   -0.0000   -0.0000  -50.0728  -42.4196     8
 O    CORE     1.5070     4.2109     4.4663    1.4888     4.2109     4.4663    -0.0182    0.0000   -0.0000   21.0465   21.0606     9
 O    SHEL     1.4876     4.2109     4.4663    1.4888     4.2109     4.4663     0.0012    0.0000   -0.0000  -70.7684  -63.5765    10
 O    CORE     1.5070     4.2109     1.4888    1.4888     4.2109     1.4888    -0.0182    0.0000   -0.0000   21.0465   21.0606    11
 O    SHEL     1.4876     4.2109     1.4888    1.4888     4.2109     1.4888     0.0012    0.0000   -0.0000  -70.7684  -63.5765    12
 MG   CORE     3.0574     0.0000    -0.0000    2.9776     0.0000     0.0000    -0.0799   -0.0000    0.0000  -47.3372  -40.7135    13
 MG   CORE     3.0574     0.0000     2.9776    2.9776     0.0000     2.9776    -0.0799   -0.0000    0.0000  -47.3372  -40.7135    14
 O    CORE     3.0435     2.1055    -0.0000    2.9776     2.1055     0.0000    -0.0659   -0.0000    0.0000   19.8997   19.9020    15
 O    SHEL     3.0512     2.1055    -0.0000    2.9776     2.1055     0.0000    -0.0736   -0.0000    0.0000  -66.8375  -60.8212    16
 O    CORE     3.0435     2.1055     2.9776    2.9776     2.1055     2.9776    -0.0659   -0.0000    0.0000   19.8997   19.9020    17
 O    SHEL     3.0512     2.1055     2.9776    2.9776     2.1055     2.9776    -0.0736   -0.0000    0.0000  -66.8375  -60.8212    18
 MG   CORE     4.5013     2.1054     4.4663    4.4663     2.1055     4.4663    -0.0349    0.0000   -0.0000  -48.3728  -41.4078    19
 MG   CORE     4.5013     2.1054     1.4888    4.4663     2.1055     1.4888    -0.0349    0.0000   -0.0000  -48.3728  -41.4078    20
 O    CORE     4.5082    -0.0000     1.4888    4.4663     0.0000     1.4888    -0.0419    0.0000   -0.0000   20.3550   20.3554    21
 O    SHEL     4.5051    -0.0000     1.4888    4.4663     0.0000     1.4888    -0.0387    0.0000   -0.0000  -68.3539  -61.9401    22
 O    CORE     4.5082    -0.0000     4.4663    4.4663     0.0000     4.4663    -0.0419    0.0000   -0.0000   20.3550   20.3554    23
 O    SHEL     4.5051    -0.0000     4.4663    4.4663     0.0000     4.4663    -0.0387    0.0000   -0.0000  -68.3539  -61.9401    24
 MG   CORE     5.9997    -0.0000     2.9776    5.9551     0.0000     2.9776    -0.0445    0.0000    0.0000  -47.9685  -41.1396    25
 MG   CORE     5.9997    -0.0000    -0.0000    5.9551     0.0000     0.0000    -0.0445    0.0000    0.0000  -47.9685  -41.1396    26
 O    CORE     5.9963     2.1055     2.9776    5.9551     2.1055     2.9776    -0.0412   -0.0000    0.0000   20.1686   20.1687    27
 O    SHEL     5.9976     2.1055     2.9776    5.9551     2.1055     2.9776    -0.0425   -0.0000    0.0000  -67.7258  -61.4906    28
 O    CORE     5.9963     2.1055    -0.0000    5.9551     2.1055     0.0000    -0.0412   -0.0000    0.0000   20.1686   20.1687    29
 O    SHEL     5.9976     2.1055    -0.0000    5.9551     2.1055     0.0000    -0.0425   -0.0000    0.0000  -67.7258  -61.4906    30
 MG   CORE     7.4746     2.1054     1.4888    7.4439     2.1055     1.4888    -0.0307    0.0000   -0.0000  -48.1245  -41.2458    31
 MG   CORE     7.4746     2.1054     4.4663    7.4439     2.1055     4.4663    -0.0307    0.0000   -0.0000  -48.1245  -41.2458    32
 O    CORE     7.4762    -0.0000     4.4663    7.4439     0.0000     4.4663    -0.0323    0.0000   -0.0000   20.2446   20.2446    33
 O    SHEL     7.4757    -0.0000     4.4663    7.4439     0.0000     4.4663    -0.0318    0.0000   -0.0000  -67.9806  -61.6741    34
 O    CORE     7.4762    -0.0000     1.4888    7.4439     0.0000     1.4888    -0.0323    0.0000   -0.0000   20.2446   20.2446    35
 O    SHEL     7.4757    -0.0000     1.4888    7.4439     0.0000     1.4888    -0.0318    0.0000   -0.0000  -67.9806  -61.6741    36
 MG   CORE     8.9594    -0.0000    -0.0000    8.9327     0.0000     0.0000    -0.0268    0.0000    0.0000  -48.0654  -41.2047    37
 MG   CORE     8.9594    -0.0000     2.9776    8.9327     0.0000     2.9776    -0.0268    0.0000    0.0000  -48.0654  -41.2047    38
 O    CORE     8.9586     2.1054    -0.0000    8.9327     2.1055     0.0000    -0.0259    0.0000    0.0000   20.2130   20.2130    39
 O    SHEL     8.9588     2.1054    -0.0000    8.9327     2.1055     0.0000    -0.0261    0.0000    0.0000  -67.8745  -61.5993    40
 O    CORE     8.9586     2.1054     2.9776    8.9327     2.1055     2.9776    -0.0259    0.0000    0.0000   20.2130   20.2130    41
 O    SHEL     8.9588     2.1054     2.9776    8.9327     2.1055     2.9776    -0.0261    0.0000    0.0000  -67.8745  -61.5993    42
 MG   CORE    10.4399     2.1054     4.4663   10.4214     2.1055     4.4663    -0.0185    0.0000   -0.0000  -48.0881  -41.2210    43
 MG   CORE    10.4399     2.1054     1.4888   10.4214     2.1055     1.4888    -0.0185    0.0000   -0.0000  -48.0881  -41.2210    44
 O    CORE    10.4404    -0.0000     1.4888   10.4214     0.0000     1.4888    -0.0189    0.0000   -0.0000   20.2264   20.2264    45
 O    SHEL    10.4403    -0.0000     1.4888   10.4214     0.0000     1.4888    -0.0188    0.0000   -0.0000  -67.9194  -61.6309    46
 O    CORE    10.4404    -0.0000     4.4663   10.4214     0.0000     4.4663    -0.0189    0.0000   -0.0000   20.2264   20.2264    47
 O    SHEL    10.4403    -0.0000     4.4663   10.4214     0.0000     4.4663    -0.0188    0.0000   -0.0000  -67.9194  -61.6309    48
 MG   CORE    11.9223    -0.0000     2.9776   11.9102     0.0000     2.9776    -0.0121    0.0000    0.0000  -48.0789  -41.2141    49
 MG   CORE    11.9223    -0.0000    -0.0000   11.9102     0.0000     0.0000    -0.0121    0.0000    0.0000  -48.0789  -41.2141    50
 O    CORE    11.9221     2.1054     2.9776   11.9102     2.1055     2.9776    -0.0119    0.0000    0.0000   20.2202   20.2202    51
 O    SHEL    11.9222     2.1054     2.9776   11.9102     2.1055     2.9776    -0.0119    0.0000    0.0000  -67.8987  -61.6166    52
 O    CORE    11.9221     2.1054    -0.0000   11.9102     2.1055     0.0000    -0.0119    0.0000    0.0000   20.2202   20.2202    53
 O    SHEL    11.9222     2.1054    -0.0000   11.9102     2.1055     0.0000    -0.0119    0.0000    0.0000  -67.8987  -61.6166    54
 MG   CORE    13.4040     2.1054     1.4888   13.3990     2.1055     1.4888    -0.0050    0.0000   -0.0000  -48.0848  -41.2185    55
 MG   CORE    13.4040     2.1054     4.4663   13.3990     2.1055     4.4663    -0.0050    0.0000   -0.0000  -48.0848  -41.2185    56
 O    CORE    13.4041    -0.0000     4.4663   13.3990     0.0000     4.4663    -0.0051    0.0000   -0.0000   20.2241   20.2241    57
 O    SHEL    13.4041    -0.0000     4.4663   13.3990     0.0000     4.4663    -0.0051    0.0000   -0.0000  -67.9116  -61.6256    58
 O    CORE    13.4041    -0.0000     1.4888   13.3990     0.0000     1.4888    -0.0051    0.0000   -0.0000   20.2241   20.2241    59
 O    SHEL    13.4041    -0.0000     1.4888   13.3990     0.0000     1.4888    -0.0051    0.0000   -0.0000  -67.9116  -61.6256    60
 MG   CORE    14.8857    -0.0000    -0.0000   14.8878     0.0000     0.0000     0.0021    0.0000    0.0000  -48.0758  -41.2123    61
 MG   CORE    14.8857    -0.0000     2.9776   14.8878     0.0000     2.9776     0.0021    0.0000    0.0000  -48.0758  -41.2123    62
 O    CORE    14.8857     2.1054    -0.0000   14.8878     2.1055     0.0000     0.0021    0.0000    0.0000   20.2194   20.2194    63
 O    SHEL    14.8857     2.1054    -0.0000   14.8878     2.1055     0.0000     0.0021    0.0000    0.0000  -67.8961  -61.6146    64
 O    CORE    14.8857     2.1054     2.9776   14.8878     2.1055     2.9776     0.0021    0.0000    0.0000   20.2194   20.2194    65
 O    SHEL    14.8857     2.1054     2.9776   14.8878     2.1055     2.9776     0.0021    0.0000    0.0000  -67.8961  -61.6146    66
 MG   CORE    16.3682     2.1054     4.4663   16.3766     2.1055     4.4663     0.0084    0.0000   -0.0000  -48.0973  -41.2261    67
 MG   CORE    16.3682     2.1054     1.4888   16.3766     2.1055     1.4888     0.0084    0.0000   -0.0000  -48.0973  -41.2261    68
 O    CORE    16.3680    -0.0000     1.4888   16.3766     0.0000     1.4888     0.0086    0.0000   -0.0000   20.2288   20.2288    69
 O    SHEL    16.3681    -0.0000     1.4888   16.3766     0.0000     1.4888     0.0084    0.0000   -0.0000  -67.9276  -61.6371    70
 O    CORE    16.3680     0.0000     4.4663   16.3766     0.0000     4.4663     0.0086   -0.0000   -0.0000   20.2288   20.2288    71
 O    SHEL    16.3681    -0.0000     4.4663   16.3766     0.0000     4.4663     0.0084    0.0000   -0.0000  -67.9276  -61.6371    72
STOP