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DIIS geometry optimization
Date: 2016/09/27 22:44
Name: Nikhil

Dear experts,


I ran the DIIS example files given in 'work' directory. It works well. I am now doing the DIIS optimization of my system. I am getting the extremely high value of band energy (Uele). I also tried with different mixing weight but I am getting the same thing. I hope it should not happen. My input file is following:

#
# File Name
#

System.CurrrentDirectory ./ # default=./
System.Name ASNR_DIIS
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (1-3)

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

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

#
# Definition of Atomic Species
#

Species.Number 2
<Definition.of.Atomic.Species
Sn Sn7.0-s2p2d3f1 Sn_PBE13
H H5.0-s2 H_PBE13
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 64
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 Sn 0.000000 0.000000 0.000000 7.0000000 7.000000
2 Sn 0.000000 5.660000 0.850000 7.0000000 7.000000
3 Sn 4.901704 0.000000 0.000000 7.0000000 7.000000
4 Sn 2.450852 1.415000 0.850000 7.0000000 7.000000
5 Sn 2.450852 4.245000 0.000000 7.0000000 7.000000
6 Sn 4.901704 5.660000 0.850000 7.0000000 7.000000
7 Sn 7.352556 1.415000 0.850000 7.0000000 7.000000
8 Sn 7.352556 4.245000 0.000000 7.0000000 7.000000
9 Sn 0.000000 8.490000 0.000000 7.0000000 7.000000
10 Sn 0.000000 14.150000 0.850000 7.0000000 7.000000
11 Sn 4.901704 8.490000 0.000000 7.0000000 7.000000
12 Sn 2.450852 9.905000 0.850000 7.0000000 7.000000
13 Sn 2.450852 12.735000 0.000000 7.0000000 7.000000
14 Sn 4.901704 14.150000 0.850000 7.0000000 7.000000
15 Sn 7.352556 9.905000 0.850000 7.0000000 7.000000
16 Sn 7.352556 12.735000 0.000000 7.0000000 7.000000
17 Sn 0.000000 16.980000 0.000000 7.0000000 7.000000
18 Sn 0.000000 22.639999 0.850000 7.0000000 7.000000
19 Sn 4.901704 16.980000 0.000000 7.0000000 7.000000
20 Sn 2.450852 18.395000 0.850000 7.0000000 7.000000
21 Sn 2.450852 21.225000 0.000000 7.0000000 7.000000
22 Sn 4.901704 22.639999 0.850000 7.0000000 7.000000
23 Sn 7.352556 18.395000 0.850000 7.0000000 7.000000
24 Sn 7.352556 21.225000 0.000000 7.0000000 7.000000
25 H 0.000000 24.339999 0.000000 0.5000000 0.500000
26 H 0.000000 -1.700000 0.000000 0.5000000 0.500000
27 H 4.901704 24.339999 0.000000 0.5000000 0.500000
28 H 4.901704 -1.700000 0.000000 0.5000000 0.500000
29 Sn 9.803408 0.000000 0.000000 7.0000000 7.000000
30 Sn 9.803408 5.660000 0.850000 7.0000000 7.000000
31 Sn 9.803408 8.490000 0.000000 7.0000000 7.000000
32 Sn 9.803408 14.150000 0.850000 7.0000000 7.000000
33 Sn 9.803408 16.980000 0.000000 7.0000000 7.000000
34 Sn 9.803408 22.639999 0.850000 7.0000000 7.000000
35 H 9.803408 24.339999 0.000000 0.5000000 0.500000
36 H 9.803408 -1.700000 0.000000 0.5000000 0.500000
37 Sn 0.000000 0.000000 0.000000 7.0000000 7.000000
38 Sn 0.000000 5.660000 0.850000 7.0000000 7.000000
39 Sn 4.901704 0.000000 0.000000 7.0000000 7.000000
40 Sn 2.450852 1.415000 0.850000 7.0000000 7.000000
41 Sn 2.450852 4.245000 0.000000 7.0000000 7.000000
42 Sn 4.901704 5.660000 0.850000 7.0000000 7.000000
43 Sn 7.352556 1.415000 0.850000 7.0000000 7.000000
44 Sn 7.352556 4.245000 0.000000 7.0000000 7.000000
45 Sn 0.000000 8.490000 0.000000 7.0000000 7.000000
46 Sn 0.000000 14.150000 0.850000 7.0000000 7.000000
47 Sn 4.901704 8.490000 0.000000 7.0000000 7.000000
48 Sn 2.450852 9.905000 0.850000 7.0000000 7.000000
49 Sn 2.450852 12.735000 0.000000 7.0000000 7.000000
50 Sn 4.901704 14.150000 0.850000 7.0000000 7.000000
51 Sn 7.352556 9.905000 0.850000 7.0000000 7.000000
52 Sn 7.352556 12.735000 0.000000 7.0000000 7.000000
53 Sn 0.000000 16.980000 0.000000 7.0000000 7.000000
54 Sn 0.000000 22.639999 0.850000 7.0000000 7.000000
55 Sn 4.901704 16.980000 0.000000 7.0000000 7.000000
56 Sn 2.450852 18.395000 0.850000 7.0000000 7.000000
57 Sn 2.450852 21.225000 0.000000 7.0000000 7.000000
58 Sn 4.901704 22.639999 0.850000 7.0000000 7.000000
59 Sn 7.352556 18.395000 0.850000 7.0000000 7.000000
60 Sn 7.352556 21.225000 0.000000 7.0000000 7.000000
61 H 0.000000 24.339999 0.000000 0.5000000 0.500000
62 H 0.000000 -1.700000 0.000000 0.5000000 0.500000
63 H 4.901704 24.339999 0.000000 0.5000000 0.500000
64 H 4.901704 -1.700000 0.000000 0.5000000 0.500000
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
9.803408 0.000000 0.000000
0.000000 36.039998 0.000000
0.000000 0.000000 10.000000
Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization off # On|Off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 180.0 # default=150 (Ry)
scf.maxIter 1000 # default=40
scf.EigenvalueSolver band # Recursion|Cluster|Band
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstegr
scf.Kgrid 3 1 1 # means 4x4x4
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.05 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.100 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 10 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)

#
# MD or Geometry Optimization
#

MD.Type DIIS # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 3 # default=4
MD.Opt.StartDIIS 6 # default=5
MD.Opt.EveryDIIS 10000 # default=10
MD.maxIter 1000 # default=1xsx
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 1.0e-3 # default=1.0e-4 (Hartree/bohr)


The .DFTSCF is


SCF= 1 NormRD= 1.000000000000 Uele= -48733179786689.546875000000
SCF= 2 NormRD= 1957.613824764305 Uele= -48733179786790.609375000000
SCF= 3 NormRD= 1954.827483574006 Uele= -48733179787710.210937500000
SCF= 4 NormRD= 1390.112637328071 Uele= -48733179788706.484375000000
SCF= 5 NormRD= 1117.629880656795 Uele= -48733179788880.429687500000
SCF= 6 NormRD= 21750.803141008473 Uele= -48733179798683.578125000000
SCF= 7 NormRD= 22845.461221011687 Uele= -48733179799697.000000000000
SCF= 8 NormRD= 21772.571247676831 Uele= -48733179798783.531250000000
SCF= 9 NormRD= 20945.127154793874 Uele= -48733179797004.312500000000
SCF= 10 NormRD= 19197.161342108539 Uele= -48733179797338.109375000000
SCF= 11 NormRD= 18151.311627368053 Uele= -48733179795500.515625000000
SCF= 12 NormRD= 12881.226830388099 Uele= -48733179792738.546875000000
SCF= 13 NormRD= 14377.070662812803 Uele= -48733179794086.507812500000
SCF= 14 NormRD= 13202.472748714279 Uele= -48733179793329.781250000000
SCF= 15 NormRD= 12732.801605537792 Uele= -48733179792422.140625000000
SCF= 16 NormRD= 12353.877609436999 Uele= -48733179792534.125000000000
....................
..........................
SCF= 66 NormRD= 11405.887940291883 Uele= -48733179792945.351562500000
SCF= 67 NormRD= 11825.119371342509 Uele= -48733179792436.515625000000
SCF= 68 NormRD= 11506.509683830032 Uele= -48733179792464.968750000000
SCF= 69 NormRD= 12524.265494530275 Uele= -48733179792733.593750000000
SCF= 70 NormRD= 11540.757953532810 Uele= -48733179793146.453125000000
SCF= 71 NormRD= 12095.629459371332 Uele= -48733179792182.781250000000
SCF= 72 NormRD= 11617.054817275450 Uele= -48733179793104.953125000000
SCF= 73 NormRD= 11891.084930694991 Uele= -48733179792446.875000000000
SCF= 74 NormRD= 12910.051957756485 Uele= -48733179793371.000000000000
SCF= 75 NormRD= 11664.615154622894 Uele= -48733179792221.929687500000
SCF= 76 NormRD= 12333.636859328266 Uele= -48733179792779.289062500000
SCF= 77 NormRD= 13958.993700460078 Uele= -48733179792253.195312500000
SCF= 78 NormRD= 11672.854296253212 Uele= -48733179792826.937500000000

It seems it will not converge even after taking full iterations. Could you please explain why am I getting this type of value. Your suggestions and comments would be highly appreciated.

Thanking you

Nikhil

メンテ
Page: [1]

Re: DIIS geometry optimization ( No.1 )
Date: 2016/09/28 14:08
Name: Nikhil

Dear all,

Sorry, I copy-pasted the wrong geometry coordinate. The correct coordinates are:


#
# File Name
#

System.CurrrentDirectory ./ # default=./
System.Name ASNR_DIIS
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (1-3)

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

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

#
# Definition of Atomic Species
#

Species.Number 2
<Definition.of.Atomic.Species
Sn Sn7.0-s2p2d3f1 Sn_PBE13
H H5.0-s2 H_PBE13
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 64
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 Sn 0.000000 0.000000 0.000000 7.000000 7.000000
2 Sn 0.000000 5.660000 0.850000 7.000000 7.000000
3 Sn 4.901704 0.000000 0.000000 7.000000 7.000000
4 Sn 2.450852 1.415000 0.850000 7.000000 7.000000
5 Sn 2.450852 4.245000 0.000000 7.000000 7.000000
6 Sn 4.901704 5.660000 0.850000 7.000000 7.000000
7 Sn 9.803408 0.000000 0.000000 7.000000 7.000000
8 Sn 7.352556 1.415000 0.850000 7.000000 7.000000
9 Sn 7.352556 4.245000 0.000000 7.000000 7.000000
10 Sn 9.803408 5.660000 0.850000 7.000000 7.000000
11 Sn 14.705112 0.000000 0.000000 7.000000 7.000000
12 Sn 12.254259 1.415000 0.850000 7.000000 7.000000
13 Sn 12.254259 4.245000 0.000000 7.000000 7.000000
14 Sn 14.705112 5.660000 0.850000 7.000000 7.000000
15 Sn 19.606815 0.000000 0.000000 7.000000 7.000000
16 Sn 17.155964 1.415000 0.850000 7.000000 7.000000
17 Sn 17.155964 4.245000 0.000000 7.000000 7.000000
18 Sn 19.606815 5.660000 0.850000 7.000000 7.000000
19 Sn 0.000000 8.490000 0.000000 7.000000 7.000000
20 Sn 0.000000 14.150000 0.850000 7.000000 7.000000
21 Sn 4.901704 8.490000 0.000000 7.000000 7.000000
22 Sn 2.450852 9.905000 0.850000 7.000000 7.000000
23 Sn 2.450852 12.735000 0.000000 7.000000 7.000000
24 Sn 4.901704 14.150000 0.850000 7.000000 7.000000
25 Sn 9.803408 8.490000 0.000000 7.000000 7.000000
26 Sn 7.352556 9.905000 0.850000 7.000000 7.000000
27 Sn 7.352556 12.735000 0.000000 7.000000 7.000000
28 Sn 9.803408 14.150000 0.850000 7.000000 7.000000
29 Sn 14.705112 8.490000 0.000000 7.000000 7.000000
30 Sn 12.254259 9.905000 0.850000 7.000000 7.000000
31 Sn 12.254259 12.735000 0.000000 7.000000 7.000000
32 Sn 14.705112 14.150000 0.850000 7.000000 7.000000
33 Sn 19.606815 8.490000 0.000000 7.000000 7.000000
34 Sn 17.155964 9.905000 0.850000 7.000000 7.000000
35 Sn 17.155964 12.735000 0.000000 7.000000 7.000000
36 Sn 19.606815 14.150000 0.850000 7.000000 7.000000
37 Sn 0.000000 16.980000 0.000000 7.000000 7.000000
38 Sn 0.000000 22.639999 0.850000 7.000000 7.000000
39 Sn 4.901704 16.980000 0.000000 7.000000 7.000000
40 Sn 2.450852 18.395000 0.850000 7.000000 7.000000
41 Sn 2.450852 21.225000 0.000000 7.000000 7.000000
42 Sn 4.901704 22.639999 0.850000 7.000000 7.000000
43 Sn 9.803408 16.980000 0.000000 7.000000 7.000000
44 Sn 7.352556 18.395000 0.850000 7.000000 7.000000
45 Sn 7.352556 21.225000 0.000000 7.000000 7.000000
46 Sn 9.803408 22.639999 0.850000 7.000000 7.000000
47 Sn 14.705112 16.980000 0.000000 7.000000 7.000000
48 Sn 12.254259 18.395000 0.850000 7.000000 7.000000
49 Sn 12.254259 21.225000 0.000000 7.000000 7.000000
50 Sn 14.705112 22.639999 0.850000 7.000000 7.000000
51 Sn 19.606815 16.980000 0.000000 7.000000 7.000000
52 Sn 17.155964 18.395000 0.850000 7.000000 7.000000
53 Sn 17.155964 21.225000 0.000000 7.000000 7.000000
54 Sn 19.606815 22.639999 0.850000 7.000000 7.000000
55 H 0.000000 24.339999 0.000000 0.500000 0.500000
56 H 0.000000 -1.700000 0.000000 0.500000 0.500000
57 H 4.901704 24.339999 0.000000 0.500000 0.500000
58 H 4.901704 -1.700000 0.000000 0.500000 0.500000
59 H 9.803408 24.339999 0.000000 0.500000 0.500000
60 H 9.803408 -1.700000 0.000000 0.500000 0.500000
61 H 14.705112 24.339999 0.000000 0.500000 0.500000
62 H 14.705112 -1.700000 0.000000 0.500000 0.500000
63 H 19.606815 24.339999 0.000000 0.500000 0.500000
64 H 19.606810 -1.700000 0.000000 0.500000 0.500000
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
4.901704 0.000000 0.000000
0.000000 36.039998 0.000000
0.000000 0.000000 10.000000
Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization off # On|Off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 180.0 # default=150 (Ry)
scf.maxIter 1000 # default=40
scf.EigenvalueSolver band # Recursion|Cluster|Band
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstegr
scf.Kgrid 3 1 1 # means 4x4x4
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.001 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.105 # default=0.40
scf.Mixing.History 150 # default=5
scf.Mixing.StartPulay 10 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)

#
# MD or Geometry Optimization
#

MD.Type DIIS # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 3 # default=4
MD.Opt.StartDIIS 6 # default=5
MD.Opt.EveryDIIS 200 # default=10
MD.maxIter 1000 # default=1xsx
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 1.0e-3 # default=1.0e-4 (Hartree/bohr)

However, the problem still persists.

SCF= 1 NormRD= 1.000000000000 Uele= -135926988139126.875000000000
SCF= 2 NormRD= 506235.642901821993 Uele= -135926987435726.843750000000
SCF= 3 NormRD= 505760.066046726250 Uele= -135926938935788.937500000000
SCF= 4 NormRD= 452618.537730977463 Uele= -135926895981267.640625000000
SCF= 5 NormRD= 405104.938127911009 Uele= -135926857037126.437500000000
SCF= 6 NormRD= 24642846622.314968109131 Uele= -135926506858771.296875000000
SCF= 7 NormRD= 25292246642.342761993408 Uele= -135926507242109.031250000000
SCF= 8 NormRD= 24563168190.696590423584 Uele= -135926506989530.515625000000
SCF= 9 NormRD= 24031483515.452812194824 Uele= -135926506701388.046875000000
SCF= 10 NormRD= 21284544643.352016448975 Uele= -135926507872059.625000000000
SCF= 11 NormRD= 18995192037.499950408936 Uele= -135926507383792.812500000000
SCF= 12 NormRD= 8294019076.868567466736 Uele= -135926506783072.343750000000
SCF= 13 NormRD= 5144176580.321554183960 Uele= -135926507228045.250000000000
SCF= 14 NormRD= 4878434627.351088523865 Uele= -135926507361797.734375000000
SCF= 15 NormRD= 5463885429.519213676453 Uele= -135926506012206.656250000000

メンテ
Re: DIIS geometry optimization ( No.2 )
Date: 2016/10/16 21:55
Name: T. Ozaki

Hi,

Your a-axis is too short.
Probably, the proper one is 4.901704 * 4 = 19.606816.

Regards,

TO
メンテ

Page: [1]