[Wien] Optimize a Au cluster

[Laurence Marks]

Forced are not implemented with -so, hence you cannot minimize. Cannot,
period. Results will be GIGO.

On Feb 6, 2018 18:20, "delamora" <delamora at unam.mx> wrote:

Dear WIEN2k community,

I have a 5Au + TiO and I want to optimize it and I am having problems
I am working with the WIEN2k-16.1
The 'shortened' struct file is

P                            7
             RELA
 13.166408 16.346837 17.838706 90.000000 90.000000111.673987
ATOM  -1: X=0.45759817 Y=0.97757471 Z=0.59441900
Ti         NPT=  781  R0=0.00005000 RMT=    1.6000   Z:  22.00000
ATOM  -2: X=0.10973001 Y=0.34071686 Z=0.44847295
Au         NPT=  781  R0=0.00000500 RMT=    2.0200   Z:  79.00000
ATOM  -3: X=0.41358402 Y=0.95387614 Z=0.41898247
O          NPT=  781  R0=0.00010000 RMT=    1.4400   Z:   8.00000
ATOM  -4: X=0.30643932 Y=0.14905615 Z=0.33550962
Au         NPT=  781  R0=0.00000500 RMT=    2.0200   Z:  79.00000
ATOM  -5: X=0.02528627 Y=0.23179842 Z=0.18915813
Au         NPT=  781  R0=0.00000500 RMT=    2.0200   Z:  79.00000
ATOM  -6: X=0.41763435 Y=0.32867124 Z=0.07773092
Au         NPT=  781  R0=0.00000500 RMT=    2.0200   Z:  79.00000
ATOM  -7: X=0.15265882 Y=0.47495467 Z=0.00211832
Au         NPT=  781  R0=0.00000500 RMT=    2.0200   Z:  79.00000
   1      NUMBER OF SYMMETRY OPERATIONS

I work with
RxK = 6
#k points 50

I do an optimization
with 'min' in the two versions
nohup min -j 'run -so -ec 0.0001 -fc 50 -p'&
nohup run -so -p -fc 50 -NI -min&

With the first version it runs and eventually stops but the forces are not
reduced;
TiO2-5Au_1.scf::FOR007:   7.ATOM     396.825526     260.031917
295.648576      49.455230 total forces
TiO2-5Au_2.scf::FOR007:   7.ATOM     395.151859     259.961519
293.829764      47.213029 total forces
TiO2-5Au_3.scf::FOR007:   7.ATOM     395.416279     261.310896
292.372790      50.880260 total forces
TiO2-5Au_4.scf::FOR007:   7.ATOM     398.772984     261.934874
295.737850      54.305973 total forces
TiO2-5Au_5.scf::FOR007:   7.ATOM     395.610804     260.181169
293.601364      51.106816 total forces
TiO2-5Au_6.scf::FOR007:   7.ATOM     396.653104     260.735087
294.512956      51.117684 total forces
TiO2-5Au_7.scf::FOR007:   7.ATOM     396.375816     260.322902
294.621672      50.436544 total forces
TiO2-5Au_8.scf::FOR007:   7.ATOM     396.556426     260.705789
294.468333      50.772939 total forces
TiO2-5Au_9.scf::FOR007:   7.ATOM     396.607471     260.567659
294.737169      50.318809 total forces
TiO2-5Au_10.scf::FOR007:   7.ATOM     396.470744     260.492489
294.617869      50.329173 total forces
TiO2-5Au_11.scf::FOR007:   7.ATOM     396.444967     260.491256
294.580899      50.348896 total forces
TiO2-5Au_12.scf::FOR007:   7.ATOM     396.466448     260.493681
294.594498      50.425870 total forces
TiO2-5Au_13.scf::FOR007:   7.ATOM     396.444968     260.485985
294.574510      50.413512 total forces
TiO2-5Au_14.scf::FOR007:   7.ATOM     396.454763     260.474805
294.600022      50.399227 total forces
TiO2-5Au_15.scf::FOR007:   7.ATOM     396.444891     260.478526
294.581952      50.407963 total forces
TiO2-5Au.scf::FOR007:   7.ATOM     396.452469     260.471978
294.599730      50.397496 total forces

With the second I did the same but I did not let it converge since the
forces do not diminish, for example, for the last Au atom:
grepline :for '*scf' 100 | grep 7:
TiO2-5Au.scf::FOR007:   7.ATOM     396.449792     260.473816
294.593801      50.401600 total forces
TiO2-5Au.scf::FOR007:   7.ATOM     396.438342     260.481107
294.569332      50.416865 total forces
TiO2-5Au.scf::FOR007:   7.ATOM     396.446969     260.475663
294.587714      50.405426 total forces
TiO2-5Au.scf::FOR007:   7.ATOM     396.452469     260.471978
294.599730      50.397496 total forces
TiO2-5Au.scf::FOR007:   7.ATOM     396.449286     260.473635
294.593412      50.400830 total forces
TiO2-5Au.scf::FOR007:   7.ATOM     396.452054     260.471782
294.599348      50.397479 total forces

I am doing the same with a 3Au cluster and it seems to reduce the forces
3Au_1.scf::FOR003:   3.ATOM      43.477317      29.289479
24.394236     -20.912309 total forces
3Au_17.scf::FOR003:   3.ATOM       4.487381      -3.427183
-2.874031       0.361875 total forces
3Au.scf::FOR003:   3.ATOM       2.183512      -1.620805
-1.452549       0.175551 total forces

Cheers

Pablo de la Mora
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