 Re: MD convergence bilayer ( No.1 ) |
- Date: 2024/11/05 12:45
- Name: Lillian
- Dear Contributors,
I forget to mention that the forces rise up again to 0.1 Hartree/Bohr after reaching 0.002 Hartree/Bohr.
I am looking forward to your response.
Regards,
Lillian
|
| Re: MD convergence bilayer ( No.2 ) |
- Date: 2024/11/05 22:38
- Name: Naoya Yamagcuhi
- Hi,
I can't say for sure since the details of the structure are not clear, but I think you should delete the following line.
```
scf.ProExpn.VNA off # default=on
```
>Additionally, if I run from the restart file .dat#, it finishes only at the first MD iteration but it doesn't reach the convergence.
If the number of MD iterations is more than the 1000 you set, you need to set `MD.maxIter` to 2000, for example, because the calculation will end immediately after one calculation.
Regards,
Naoya Yamaguchi
|
| Re: MD convergence bilayer ( No.3 ) |
- Date: 2024/11/06 10:50
- Name: Lillian
- Dear Yamaguchi-sensei,
Thank you very much for your response. I have deleted the line as you suggested and it does faster the calculation. It seems like my system needs larger iteration number as well.
Thank you again.
Regards,
Lillian
|
| Re: MD convergence bilayer ( No.4 ) |
- Date: 2024/11/06 14:16
- Name: Lillian
- Dear Yamaguchi-sensei,
May I know why does the scf.ProExpn.VNA affect the calculation performance even though it is already off ?
Regards,
Lillian
|
| Re: MD convergence bilayer ( No.5 ) |
- Date: 2024/11/06 23:15
- Name: Naoya Yamaguchi
- Dear Lillian,
>May I know why does the scf.ProExpn.VNA affect the calculation performance even though it is already off ?
The default value is `On`, and if it is `On`, Projector expansions are used instead of grids to describe neutral atom potentials.
Regards,
Naoya Yamaguchi
|
| Re: MD convergence bilayer ( No.6 ) |
- Date: 2024/12/04 06:27
- Name: Lillian
- Dear Yamaguchi-sensei,
Thank you for your previous responses. In equilibrium situation, my problem was solved. However, the same issue appears when the external field is applied. What would be the cause this time possibly?
Below I put my input for your consideration :
# Definition of Atomic Species
#
Species.Number 3
<Definition.of.Atomic.Species
Ge Ge7.0-s3p3d2f1 Ge_PBE19
Si Si7.0-s3p3d2f1 Si_PBE19
As As7.0-s3p3d2f1 As_PBE19
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 24
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Si -1.9426694 -4.1786335 21.8048354 2.00000 2.00000
2 Si -1.8847293 -9.5018187 19.1025527 2.00000 2.00000
3 Si -3.8600965 -1.9197752 20.0792489 2.00000 2.00000
4 Si -3.8354637 -7.2664345 20.9116168 2.00000 2.00000
5 As -3.8236403 -0.1393362 18.4070280 7.50000 7.50000
6 As -3.8832304 -5.4923794 22.5490002 7.50000 7.50000
7 As -3.9066058 -1.0136356 22.3438229 7.50000 7.50000
8 As -3.8388972 -6.1873678 18.7788517 7.50000 7.50000
9 As -1.9176616 -3.3535503 19.5373797 7.50000 7.50000
10 As -1.8867079 -8.7209752 21.3715671 7.50000 7.50000
11 As -1.9686806 -2.3486999 23.3831504 7.50000 7.50000
12 As -1.8828501 -7.4906262 17.7165035 7.50000 7.50000
13 Ge 0.0226252 4.4587250 14.5594221 2.00000 2.00000
14 Ge 0.0451486 9.9051419 11.7233435 2.00000 2.00000
15 Ge 1.9433948 2.3046777 12.4877140 2.00000 2.00000
16 Ge 1.9915764 7.6225779 13.6955271 2.00000 2.00000
17 As 1.9781712 0.4856185 10.7812216 7.50000 7.50000
18 As 1.9626248 5.8048832 15.4520543 7.50000 7.50000
19 As 1.9767527 1.0380603 14.6449388 7.50000 7.50000
20 As 2.0238983 6.6242762 11.3775821 7.50000 7.50000
21 As -0.0085508 3.8720680 12.1331183 7.50000 7.50000
22 As 0.0493511 9.1824913 14.1188743 7.50000 7.50000
23 As 0.0335682 2.2458642 15.7872017 7.50000 7.50000
24 As 0.0890822 7.8882694 10.2745107 7.50000 7.50000
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
3.860 0 0
0 10.454 0
0 0 25
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 250 # default=150 (Ry)
#scf.Ngrid 8 8 1
scf.maxIter 200 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.Kgrid 16 8 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.0010
scf.Min.Mixing.Weight 0.0001
scf.Max.Mixing.Weight 0.3000
scf.Mixing.History 60
scf.Mixing.StartPulay 80
scf.Mixing.EveryPulay 1
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
scf.Electric.Field 0.0 1.5 0.0 # default=0.0 0.0 0.0 (GV/m)
MD.Type EF # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 15 # default=7
MD.Opt.StartDIIS 30 # default=5
MD.maxIter 4000 # default=1
MD.Opt.criterion 1.0e-5 # default=1.0e-4(Hartree/Bohr)
<MD.Fixed.Cell.Vectors
1 1 1
1 1 1
1 1 1
MD.Fixed.Cell.Vectors>
<MD.Fixed.XYZ
1 0 0 1
2 0 0 1
3 0 0 1
4 0 0 1
5 0 0 1
6 0 0 1
7 0 0 1
8 0 0 1
9 0 0 1
10 0 0 1
11 0 0 1
12 0 0 1
13 0 0 1
14 0 0 1
15 0 0 1
16 0 0 1
17 0 0 1
18 0 0 1
19 0 0 1
20 0 0 1
21 0 0 1
22 0 0 1
23 0 0 1
24 0 0 1
scf.dftD on # on|off, default=off
version.dftD 3 # 2|3, default=2
DFTD3.damp bj # zero|bj, default=bj
DFTD.Unit AU # Ang|AU
DFTD.rcut_dftD 100.0 # default=100 (DFTD.Unit)
DFTD.cncut_dftD 40 # default=40 (DFTD.Unit)
DFTD.IntDirection 1 1 1 # default=1 1 1 (1:on 0:off)
<DFTD.periodicity
1 1
2 1
3 1
4 1
5 1
6 1
7 1
8 1
9 1
10 1
11 1
12 1
13 1
14 1
15 1
16 1
17 1
18 1
19 1
20 1
21 1
22 1
23 1
24 1
DFTD.periodicity>
I wish you can help me with this matter.
Regards,
Lillian
 |
| Re: MD convergence bilayer ( No.7 ) |
- Date: 2024/12/05 14:22
- Name: Naoya Yamaguchi
- Dear Lillian,
`scf.Electric.Field` is not compatible with MD or structural optimization. Instead, you can use the ESM for the purpose:
https://www.openmx-square.org/openmx_man3.9/node150.html
Regards,
Naoya Yamaguchi
|
MD convergence bilayer