Forced are not implemented with -so, hence you cannot minimize. Cannot,
period. Results will be GIGO.
On Feb 6, 2018 18:20, "delamora" <delam...@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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