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The problems of constrained optimization with EF
Date: 2018/11/12 13:52
Name: xm

Dear OpenMX developers and user：
I'm doing the constrained optimization with EF(I have already installed the patch 3.8.5 to openmx ver.3.8), just relaxing some atomic positions,the others are fixed.
such as <Atoms.SpeciesAndCoordinates # Unit=Ang.
1 Al 4.326337337 0.000000000 15.008625031 1.5 1.5
2 Al 4.326337337 0.000000000 18.871242523 1.5 1.5
3 Al 4.326337337 0.000000000 22.733860016 1.5 1.5
4 Al 4.326337337 0.000000000 26.596477509 1.5 1.5
5 Al 1.442112446 1.978049994 16.939785004 1.5 1.5
6 Al 1.442112446 1.978049994 20.802404404 1.5 1.5
7 Al 1.442112446 1.978049994 24.665021896 1.5 1.5
8 Al 1.442112446 0.000000000 15.008625031 1.5 1.5
9 Al 1.442112446 0.000000000 18.871242523 1.5 1.5
10 Al 1.442112446 0.000000000 22.733860016 1.5 1.5
11 Al 1.442112446 0.000000000 26.596477509 1.5 1.5
12 Al 4.326337337 1.978049994 16.939785004 1.5 1.5
13 Al 4.326337337 1.978049994 20.802404404 1.5 1.5
14 Al 4.326337337 1.978049994 24.665021896 1.5 1.5
15 Al 10.094787598 0.000000000 15.008625031 1.5 1.5
16 Al 10.094787598 0.000000000 18.871242523 1.5 1.5
17 Al 10.094787598 0.000000000 22.733860016 1.5 1.5
18 Al 10.094787598 0.000000000 26.596477509 1.5 1.5
19 Al 7.210562229 1.978049994 16.939785004 1.5 1.5
20 Al 7.210562229 1.978049994 20.802404404 1.5 1.5
21 Al 7.210562229 1.978049994 24.665021896 1.5 1.5
22 Al 7.210562229 0.000000000 15.008625031 1.5 1.5
23 Al 7.210562229 0.000000000 18.871242523 1.5 1.5
24 Al 7.210562229 0.000000000 22.733860016 1.5 1.5
25 Al 7.210562229 0.000000000 26.596477509 1.5 1.5
26 Al 10.094787598 1.978049994 16.939785004 1.5 1.5
27 Al 10.094787598 1.978049994 20.802404404 1.5 1.5
28 Al 10.094787598 1.978049994 24.665021896 1.5 1.5
Atoms.SpeciesAndCoordinates>
<MD.Fixed.XYZ
1 0 0 0
2 0 0 0
3 0 0 0
4 0 0 0
5 0 0 0
6 0 0 0
7 0 0 0
8 0 0 0
9 0 0 0
10 0 0 0
11 0 0 0
12 0 0 0
13 0 0 0
14 0 0 0
15 0 0 0
16 0 0 0
17 1 1 1
18 1 1 1
19 1 1 1
20 1 1 1
21 1 1 1
22 1 1 1
23 1 1 1
24 1 1 1
25 1 1 1
26 1 1 1
27 1 1 1
28 1 1 1
MD.Fixed.XYZ>
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization off # On|Off
scf.ElectronicTemperature 600.0 # default=300 (K)
scf.energycutoff 300.0 # default=150 (Ry)
scf.maxIter 170 # default=40
scf.EigenvalueSolver band # Recursion|Cluster|Band
scf.Kgrid 3 3 1 # means 4x4x4
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.010 # default=0.3
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.200 # default=0.4
scf.Mixing.History 30 # default=5
scf.Mixing.StartPulay 30 # default=6
scf.criterion 3.0e-8 # default=1.0e-6 (Hartree)
scf.system.charge 0.0 # default=0.0

#
# MD or Geometry Optimization
#

MD.Type EF # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 7 # default=7
MD.Opt.StartDIIS 5 # default=5
MD.Opt.EveryDIIS 5 # default=5
MD.TimeStep 0.1 # default=0.5(fs)
MD.maxIter 200 # default=1
MD.Opt.criterion 2.0e-4 # default=1.0e-4 (Hartree/bohr)

But the Mg1.dat# file is
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 Al 4.30376181049750 0.00000947223142 14.75357386560820 1.5 1.5
2 Al 4.28940025526263 -0.00000107624026 18.79873544333635 1.5 1.5
3 Al 4.29083684170105 -0.00000916424457 22.71049810865416 1.5 1.5
4 Al 4.30626129683745 -0.00011184798765 26.71490025558567 1.5 1.5
5 Al 1.49283453587098 1.97804714490246 16.61907024326651 1.5 1.5
6 Al 1.46681547602198 1.97804632101093 20.74123340382166 1.5 1.5
7 Al 1.51952561344223 1.97803258391489 24.85152260582819 1.5 1.5
8 Al 1.34905127364816 0.00000425694817 14.58815336070445 1.5 1.5
9 Al 1.44407806286970 -0.00000082999264 18.73361300688404 1.5 1.5
10 Al 1.46860835805612 -0.00000595559232 22.73416576984371 1.5 1.5
11 Al 1.35088093817111 -0.00006865906860 26.87655710650980 1.5 1.5
12 Al 4.27759113217138 1.97805216823775 16.72798560089846 1.5 1.5
13 Al 4.30135410320974 1.97804615488729 20.74234837800919 1.5 1.5
14 Al 4.29857315954700 1.97799833161527 24.75716055247019 1.5 1.5
15 Al 10.14784165096228 -0.00000655066375 14.72741578888196 1.5 1.5
16 Al 10.11086657671257 -0.00000229551918 18.78158044121412 1.5 1.5
17 Al 10.12817986973230 -0.00000636446428 22.72067301738721 1.5 1.5
18 Al 10.10768741249518 -0.00002217281080 26.57691283839862 1.5 1.5
19 Al 7.20795018788434 1.97804944174779 16.95685971201010 1.5 1.5
20 Al 7.20724023233282 1.97804644285702 20.77915461686946 1.5 1.5
21 Al 7.21664370663010 1.97802164539761 24.60530025559135 1.5 1.5
22 Al 7.27751170745894 -0.00001274420645 15.08690889814153 1.5 1.5
23 Al 7.19918418568377 -0.00000159696123 18.84843022551529 1.5 1.5
24 Al 7.20995248539918 -0.00001012994256 22.69986581863444 1.5 1.5
25 Al 7.26935333354375 -0.00006202969401 26.47765628766479 1.5 1.5
26 Al 10.12551121061525 1.97804666992309 16.90593797461241 1.5 1.5
27 Al 10.11317023447651 1.97804715089362 20.77313440706191 1.5 1.5
28 Al 10.13403181826792 1.97803834928740 24.63302417585278 1.5 1.5
Atoms.SpeciesAndCoordinates>
However, after optimization I found that in
relaxed structure(Mg1.dat#) atomic positions are displaced,and they don't keep the original fixed value.
I want to know how to solve this problem.
Thank you very munch.
xm
メンテ
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Re: The problems of constrained optimization with EF ( No.1 )
Date: 2018/11/13 02:32
Name: Naoya Yamaguchi

Hi,

Can you show the beginning of the OUT file (i.e. from the first line to the end of information of the input)?
After that, one can reproduce your case.

Regards,
Naoya Yamaguchi
メンテ
Re: The problems of constrained optimization with EF ( No.2 )
Date: 2018/11/13 10:51
Name: xm

Hi,
This is the input file,

# File Name
#
DATA.PATH /home/yshzhang/software/openmx3.8/DFT_DATA13
System.CurrrentDirectory ./ # default=./
System.Name al28
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (1-3)

#
# restart using a restart file, *.rst
#

scf.restart off # on|off,default=off

#
# Definition of Atomic Species
#

Species.Number 1
<Definition.of.Atomic.Species
Al Al7.0-s2p2d1 Al_PBE13
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 28
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 Al 4.326337337 0.000000000 15.008625031 1.5 1.5
2 Al 4.326337337 0.000000000 18.871242523 1.5 1.5
3 Al 4.326337337 0.000000000 22.733860016 1.5 1.5
4 Al 4.326337337 0.000000000 26.596477509 1.5 1.5
5 Al 1.442112446 1.978049994 16.939785004 1.5 1.5
6 Al 1.442112446 1.978049994 20.802404404 1.5 1.5
7 Al 1.442112446 1.978049994 24.665021896 1.5 1.5
8 Al 1.442112446 0.000000000 15.008625031 1.5 1.5
9 Al 1.442112446 0.000000000 18.871242523 1.5 1.5
10 Al 1.442112446 0.000000000 22.733860016 1.5 1.5
11 Al 1.442112446 0.000000000 26.596477509 1.5 1.5
12 Al 4.326337337 1.978049994 16.939785004 1.5 1.5
13 Al 4.326337337 1.978049994 20.802404404 1.5 1.5
14 Al 4.326337337 1.978049994 24.665021896 1.5 1.5
15 Al 10.094787598 0.000000000 15.008625031 1.5 1.5
16 Al 10.094787598 0.000000000 18.871242523 1.5 1.5
17 Al 10.094787598 0.000000000 22.733860016 1.5 1.5
18 Al 10.094787598 0.000000000 26.596477509 1.5 1.5
19 Al 7.210562229 1.978049994 16.939785004 1.5 1.5
20 Al 7.210562229 1.978049994 20.802404404 1.5 1.5
21 Al 7.210562229 1.978049994 24.665021896 1.5 1.5
22 Al 7.210562229 0.000000000 15.008625031 1.5 1.5
23 Al 7.210562229 0.000000000 18.871242523 1.5 1.5
24 Al 7.210562229 0.000000000 22.733860016 1.5 1.5
25 Al 7.210562229 0.000000000 26.596477509 1.5 1.5
26 Al 10.094787598 1.978049994 16.939785004 1.5 1.5
27 Al 10.094787598 1.978049994 20.802404404 1.5 1.5
28 Al 10.094787598 1.978049994 24.665021896 1.5 1.5
Atoms.SpeciesAndCoordinates>
<MD.Fixed.XYZ
1 0 0 0
2 0 0 0
3 0 0 0
4 0 0 0
5 0 0 0
6 0 0 0
7 0 0 0
8 0 0 0
9 0 0 0
10 0 0 0
11 0 0 0
12 0 0 0
13 0 0 0
14 0 0 0
15 0 0 0
16 0 0 0
17 1 1 1
18 1 1 1
19 1 1 1
20 1 1 1
21 1 1 1
22 1 1 1
23 1 1 1
24 1 1 1
25 1 1 1
26 1 1 1
27 1 1 1
28 1 1 1
MD.Fixed.XYZ>

Atoms.UnitVectors.Unit Ang #Ang|AU
<Atoms.UnitVectors
11.5368995667 0.0000000000 0.0000000000
0.0000000000 3.9560999870 0.0000000000
0.0000000000 0.0000000000 29.4563999176
Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization off # On|Off
scf.ElectronicTemperature 600.0 # default=300 (K)
scf.energycutoff 300.0 # default=150 (Ry)
scf.maxIter 170 # default=40
scf.EigenvalueSolver band # Recursion|Cluster|Band
scf.Kgrid 3 9 1 # means 4x4x4
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.010 # default=0.3
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.200 # default=0.4
scf.Mixing.History 30 # default=5
scf.Mixing.StartPulay 30 # default=6
scf.criterion 3.0e-8 # default=1.0e-6 (Hartree)
scf.system.charge 0.0 # default=0.0

#
# MD or Geometry Optimization
#

MD.Type EF # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 7 # default=7
MD.Opt.StartDIIS 5 # default=5
MD.Opt.EveryDIIS 5 # default=5
MD.TimeStep 0.1 # default=0.5(fs)
MD.maxIter 200 # default=1
MD.Opt.criterion 2.0e-4 # default=1.0e-4 (Hartree/bohr)


#
# output Hamiltonian and overlap
#


HS.fileout on # on|off, default=off

Thank you!
メンテ
Re: The problems of constrained optimization with EF ( No.3 )
Date: 2018/11/14 02:57
Name: Naoya Yamaguchi

Dear xm,

I have reproduced it using OpenMX 3.8.5, and also confirmed that the calculation of your input behaves normally using a source file "MD_pac.c" of OpenMX 3.8.4.
And, I guess that this problem is caused by the the old version of "MD_pac.c" mixed for some reason.
The solution is to use OpenMX 3.8.4 or to copy "MD_pac.c" from OpenMX 3.8.4 to OpenMX 3.8.5.
You can download "patch3.8.4.tar.gz" from the following:
http://www.openmx-square.org/bugfixed/18Mar05/patch3.8.4.tar.gz

Regards,
Naoya Yamaguchi
メンテ
Re: The problems of constrained optimization with EF ( No.4 )
Date: 2018/11/20 23:23
Name: xm


Thank you very much! According to your suggestion, our problem is solved.
メンテ

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