Top Page > Browsing
scf convergence problem in soc calculation
Date: 2020/10/12 04:28
Name: reza   <majidiniareza@gmail.com>

hello to all. I am doing soc calculation . this is my input file.
#
# File Name
#

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

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

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

#
# Definition of Atomic Species
#

Species.Number 3
<Definition.of.Atomic.Species
Ga Ga7.0-s2p2d2f1 Ga_PBE13
Fe Fe6.0S-s2p2d2f1 Fe_PBE13S
O O5.0-s2p2d1 O_PBE13
Definition.of.Atomic.Species>

<Hubbard.U.values # eV
Ga 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 0.0 2d 0.0 1f 0.0
Fe 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 4.0 2d 0.0 1f 0.0
O 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 0.0
Hubbard.U.values>


#
# Atoms
#

Atoms.Number 40
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 Ga 1.28066 9.38418 0.88738 6.5 6.5 0.0 0.0 0.0 0.0 1 off
2 Ga 7.43807 4.67018 4.17712 6.5 6.5 0.0 0.0 0.0 0.0 1 off
3 Ga 3.04057 9.38419 3.44838 6.5 6.5 0.0 0.0 0.0 0.0 1 off
4 Ga 5.67816 4.67019 1.61608 6.5 6.5 0.0 0.0 0.0 0.0 1 off
5 Ga 1.38022 2.85354 4.11797 6.5 6.5 0.0 0.0 0.0 0.0 1 off
6 Ga 7.33849 7.56756 0.94650 6.5 6.5 0.0 0.0 0.0 0.0 1 off
7 Ga 2.94099 2.85354 1.55696 6.5 6.5 0.0 0.0 0.0 0.0 1 off
8 Ga 5.77773 7.56756 3.50751 6.5 6.5 0.0 0.0 0.0 0.0 1 off
9 Fe 1.29944 5.45554 0.94921 9 5 0.0 0.0 0.0 0.0 1 off
10 Fe 7.41927 0.74155 4.11527 9 5 0.0 0.0 0.0 0.0 1 off
11 Fe 3.02180 5.45553 3.51022 9 5 0.0 0.0 0.0 0.0 1 off
12 Fe 5.69694 0.74153 1.55427 9 5 0.0 0.0 0.0 0.0 1 off
13 Fe 0.25846 7.47108 3.44746 5 9 0.0 0.0 0.0 0.0 1 off
14 Fe 8.46030 2.75713 1.61699 5 9 0.0 0.0 0.0 0.0 1 off
15 Fe 4.06277 7.47104 0.88644 5 9 0.0 0.0 0.0 0.0 1 off
16 Fe 4.65593 2.75709 4.17801 5 9 0.0 0.0 0.0 0.0 1 off
17 O 2.81474 3.97881 4.98049 3 3 0.0 0.0 0.0 0.0 1 off
18 O 5.90399 8.69286 0.08385 3 3 0.0 0.0 0.0 0.0 1 off
19 O 1.50641 3.97879 2.41946 3 3 0.0 0.0 0.0 0.0 1 off
20 O 7.21217 8.69290 2.64483 3 3 0.0 0.0 0.0 0.0 1 off
21 O 4.23188 4.03270 2.58837 3 3 0.0 0.0 0.0 0.0 1 off
22 O 4.48676 8.74669 2.47600 3 3 0.0 0.0 0.0 0.0 1 off
23 O 0.08933 4.03275 0.02736 3 3 0.0 0.0 0.0 0.0 1 off
24 O 8.62943 8.74675 5.03700 3 3 0.0 0.0 0.0 0.0 1 off
25 O 8.75954 1.84244 3.30464 3 3 0.0 0.0 0.0 0.0 1 off
26 O -0.04086 6.55641 1.75979 3 3 0.0 0.0 0.0 0.0 1 off
27 O 4.35660 1.84236 0.74363 3 3 0.0 0.0 0.0 0.0 1 off
28 O 4.36214 6.55633 4.32081 3 3 0.0 0.0 0.0 0.0 1 off
29 O 1.37497 1.83009 0.74846 3 3 0.0 0.0 0.0 0.0 1 off
30 O 7.34377 6.54412 4.31594 3 3 0.0 0.0 0.0 0.0 1 off
31 O 2.94622 1.83010 3.30948 3 3 0.0 0.0 0.0 0.0 1 off
32 O 5.77246 6.54411 1.75496 3 3 0.0 0.0 0.0 0.0 1 off
33 O 1.46273 6.32215 4.31628 3 3 0.0 0.0 0.0 0.0 1 off
34 O 7.25601 1.60819 0.74814 3 3 0.0 0.0 0.0 0.0 1 off
35 O 2.85852 6.32211 1.75530 3 3 0.0 0.0 0.0 0.0 1 off
36 O 5.86016 1.60815 3.30913 3 3 0.0 0.0 0.0 0.0 1 off
37 O 1.45280 8.81816 2.63396 3 3 0.0 0.0 0.0 0.0 1 off
38 O 7.26594 4.10423 2.43045 3 3 0.0 0.0 0.0 0.0 1 off
39 O 2.86840 8.81810 0.07294 3 3 0.0 0.0 0.0 0.0 1 off
40 O 5.85026 4.10422 4.99147 3 3 0.0 0.0 0.0 0.0 1 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
8.795 0.000 0.000
0.000 9.428 0.000
0.000 0.000 5.122
Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization NC # On|Off|NC
scf.SpinOrbit.Coupling On # On|Off, default=off
scf.Hubbard.U On # On|Off , default=off
scf.Hubbard.Occupation dual # onsite|full|dual, default=dual
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 300.0 # default=150 (Ry)
scf.maxIter 400 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 4 4 4 # means n1 x n2 x n3
scf.Mixing.Type RMM-DIISH # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.01 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.1 # default=0.40
scf.kerker.factor 1 # default=1
scf.Mixing.History 20 # default=5
scf.Mixing.StartPulay 20 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)

the problem is scf convergence. I have changed all mixing tags but I couldn't get convergence. the result of run is below.

SCF= 1 NormRD= 1.000000000000 Uele= -269.664255521798
SCF= 2 NormRD= 10.309747184817 Uele= -269.668709936491
SCF= 3 NormRD= 10.278210065166 Uele= -270.232961978430
SCF= 4 NormRD= 7.166102641252 Uele= -270.883631062642
SCF= 5 NormRD= 4.808044981317 Uele= -271.464741641596
SCF= 6 NormRD= 3.084985583104 Uele= -271.896597555983
SCF= 7 NormRD= 1.961024283813 Uele= -272.193141822655
SCF= 8 NormRD= 1.303378418510 Uele= -272.405854215985
SCF= 9 NormRD= 0.933293566019 Uele= -272.577538228405
SCF= 10 NormRD= 0.715916414347 Uele= -272.731416520919
SCF= 11 NormRD= 0.577907935386 Uele= -272.877109709695
SCF= 12 NormRD= 0.483952085681 Uele= -273.017481510306
SCF= 13 NormRD= 0.416523951913 Uele= -273.152665734697
SCF= 14 NormRD= 0.366005212745 Uele= -273.281966572280
SCF= 15 NormRD= 0.326360325866 Uele= -273.404628279805
SCF= 16 NormRD= 0.294104043607 Uele= -273.520101130608
SCF= 17 NormRD= 0.266923717959 Uele= -273.628090284795
SCF= 18 NormRD= 0.243186898956 Uele= -273.728528970931
SCF= 19 NormRD= 0.222178350089 Uele= -273.821538049540
SCF= 20 NormRD= 0.197584333845 Uele= -274.766239768796
SCF= 21 NormRD= 0.058660988196 Uele= -274.804626993261
SCF= 22 NormRD= 0.027436352523 Uele= -274.815427669340
SCF= 23 NormRD= 0.011976895561 Uele= -274.822600371427
SCF= 24 NormRD= 0.012097426493 Uele= -274.838137351446
SCF= 25 NormRD= 0.019281399077 Uele= -274.824366091982
SCF= 26 NormRD= 0.010845472097 Uele= -274.814422287522
SCF= 27 NormRD= 0.004991953296 Uele= -274.812906241372
SCF= 28 NormRD= 0.003992271451 Uele= -274.816237576200
SCF= 29 NormRD= 0.003500381311 Uele= -274.814581199419
SCF= 30 NormRD= 0.002962810145 Uele= -274.814263694339
SCF= 31 NormRD= 0.002827147329 Uele= -274.814385892165
SCF= 32 NormRD= 0.002790353198 Uele= -274.814406857743
SCF= 33 NormRD= 0.002641756787 Uele= -274.813986949263
SCF= 34 NormRD= 0.002823847492 Uele= -274.814987576565
SCF= 35 NormRD= 0.002127998926 Uele= -274.814312180435
SCF= 36 NormRD= 0.002104249743 Uele= -274.813793206073
SCF= 37 NormRD= 0.001376574043 Uele= -274.814332247897
SCF= 38 NormRD= 0.001045077061 Uele= -274.814654547871
SCF= 39 NormRD= 0.000822583556 Uele= -274.814345506827
SCF= 40 NormRD= 0.000697846793 Uele= -274.814322377955
SCF= 41 NormRD= 0.000267471179 Uele= -274.814407116988
SCF= 42 NormRD= 0.000176042088 Uele= -274.814446666711
SCF= 43 NormRD= 0.000141055295 Uele= -274.814442756257
SCF= 44 NormRD= 0.000123795366 Uele= -274.814425192838
SCF= 45 NormRD= 0.000120570645 Uele= -274.814425862137

could some one give me any idea for better convergence?
thanks a lot.
メンテ
Page: [1]

Re: scf convergence problem in soc calculation ( No.1 )
Date: 2020/10/12 12:41
Name: Naoya Yamaguchi

Hi,

>scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
>SCF= 44 NormRD= 0.000123795366 Uele= -274.814425192838
>SCF= 45 NormRD= 0.000120570645 Uele= -274.814425862137

The difference of "Uele" between "SCF=44" and "SCF=45" is 6.69299e-7 Hartree, and it is smaller than the value for "scf.criterion" of 1.0e-6 you set, that is, the calculation seems to be finished because it satisfies the condition of "scf.criterion". You can give a more strict value for "scf.criterion" to get better convergence.

Regards,
Naoya Yamaguchi
メンテ
Re: scf convergence problem in soc calculation ( No.2 )
Date: 2020/10/12 19:09
Name: reza  <majidiniareza@gmail.com>

Hello mr.yamaguchi
Thanks for your reply
I only looked at the final Norm RD and compare it with the criterion at the front of it. but the other problem is that if we compare the energies of different lattice constants, we see an irregularity that we can not distinguish the optimized lattice constant. can this problem be solved by higher scf.criterion? the results are below.

a=8.817 -1722.14268279
a=8.816 -1722.14268792
a=8.815 -1722.14268621
a=8.814 -1722.14269281
a=8.813 -1722.14269358
a=8.812 -1722.14268982

Thanks a lot.
メンテ
Re: scf convergence problem in soc calculation ( No.3 )
Date: 2020/10/12 21:31
Name: Naoya Yamaguchi

Dear reza,

Please take a look at the following.
http://www.openmx-square.org/openmx_man3.9/node37.html

Regards,
Naoya Yamaguchi
メンテ
Re: scf convergence problem in soc calculation ( No.4 )
Date: 2020/10/21 20:26
Name: reza  <majidiniareza@gmail.com>

thank you for your reply mr.yamaguchi.
メンテ

Page: [1]

Thread Title (must) Move the thread to the top
Your Name (must)
E-Mail (must)
URL
Password (used in modification of the submitted text)
Comment (must)

   Save Cookie