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Convergence problem in magnetic slab calculation
Date: 2018/01/16 12:55
Name: Eike F. Schwier   <schwier@hiroshima-u.ac.jp>

Dear All,


I am trying to calculate the surface relaxation of Fe(001) slabs at different tensile and compressive strains. However for the slab I am using convergence is very slow and sometimes fails to reach the scf.criterion.

I already tried to play with electronic tmperature, mixing history and start pulay. Does anybody have some idea what other parameters may be adjusted? Can this be a problem of the choice of mixer? Or a wrong kerker factor?

Does anybody have some suggestions?


best regards,
Eike





#
# Definition of Atomic Species
#

Species.Number 1
<Definition.of.Atomic.Species
Fe Fe6.0S-s3p3d2f1 Fe_CA13S
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 41
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Fe 0.50000000000000 0.50000000000000 0.2530 6 8
2 Fe 0.00000000000000 0.00000000000000 0.26 6 8
3 Fe 0.50000000000000 0.50000000000000 0.27 6 8
4 Fe 0.00000000000000 0.00000000000000 0.28 6 8
5 Fe 0.50000000000000 0.50000000000000 0.29 6 8
6 Fe 0.00000000000000 0.00000000000000 0.30 6 8
7 Fe 0.50000000000000 0.50000000000000 0.31 6 8
8 Fe 0.00000000000000 0.00000000000000 0.32 6 8
9 Fe 0.50000000000000 0.50000000000000 0.33 6 8
10 Fe 0.00000000000000 0.00000000000000 0.34 6 8
11 Fe 0.50000000000000 0.50000000000000 0.35 6 8
12 Fe 0.00000000000000 0.00000000000000 0.36 6 8
13 Fe 0.50000000000000 0.50000000000000 0.37 6 8
14 Fe 0.00000000000000 0.00000000000000 0.38 6 8
15 Fe 0.50000000000000 0.50000000000000 0.39 6 8
16 Fe 0.00000000000000 0.00000000000000 0.40 6 8
17 Fe 0.50000000000000 0.50000000000000 0.41 6 8
18 Fe 0.00000000000000 0.00000000000000 0.42 6 8
19 Fe 0.50000000000000 0.50000000000000 0.43 6 8
20 Fe 0.00000000000000 0.00000000000000 0.44 6 8
21 Fe 0.50000000000000 0.50000000000000 0.45 6 8
22 Fe 0.00000000000000 0.00000000000000 0.46 6 8
23 Fe 0.50000000000000 0.50000000000000 0.47 6 8
24 Fe 0.00000000000000 0.00000000000000 0.48 6 8
25 Fe 0.50000000000000 0.50000000000000 0.49 6 8
26 Fe 0.00000000000000 0.00000000000000 0.50 6 8
27 Fe 0.50000000000000 0.50000000000000 0.51 6 8
28 Fe 0.00000000000000 0.00000000000000 0.52 6 8
29 Fe 0.50000000000000 0.50000000000000 0.53 6 8
30 Fe 0.00000000000000 0.00000000000000 0.54 6 8
31 Fe 0.50000000000000 0.50000000000000 0.55 6 8
32 Fe 0.00000000000000 0.00000000000000 0.56 6 8
33 Fe 0.50000000000000 0.50000000000000 0.57 6 8
34 Fe 0.00000000000000 0.00000000000000 0.58 6 8
35 Fe 0.50000000000000 0.50000000000000 0.59 6 8
36 Fe 0.00000000000000 0.00000000000000 0.60 6 8
37 Fe 0.50000000000000 0.50000000000000 0.61 6 8
38 Fe 0.00000000000000 0.00000000000000 0.62 6 8
39 Fe 0.50000000000000 0.50000000000000 0.63 6 8
40 Fe 0.00000000000000 0.00000000000000 0.64 6 8
41 Fe 0.50000000000000 0.50000000000000 0.647 6 8
Atoms.SpeciesAndCoordinates>

<MD.Fixed.XYZ
1 1 1 0
2 1 1 0
3 1 1 0
4 1 1 0
5 1 1 0
6 1 1 0
7 1 1 0
8 1 1 0
9 1 1 0
10 1 1 0
11 1 1 0
12 1 1 0
13 1 1 0
14 1 1 0
15 1 1 0
16 1 1 0
17 1 1 0
18 1 1 0
19 1 1 0
20 1 1 0
21 1 1 0
22 1 1 0
23 1 1 0
24 1 1 0
25 1 1 0
26 1 1 0
27 1 1 0
28 1 1 0
29 1 1 0
30 1 1 0
31 1 1 0
32 1 1 0
33 1 1 0
34 1 1 0
35 1 1 0
36 1 1 0
37 1 1 0
38 1 1 0
39 1 1 0
40 1 1 0
41 1 1 0
MD.Fixed.XYZ>



Atoms.UnitVectors.Unit AU
<Atoms.UnitVectors
5.21564 0.000000000000000 0.000000000000000
0.000000000000000 5.21564 0.000000000000000
0.000000000000000 0.000000000000000 260.782
Atoms.UnitVectors>


# SCF or Electronic System
#

scf.XcType LSDA-CA
scf.SpinPolarization on
scf.ElectronicTemperature 1500.0
scf.energycutoff 300.0
scf.maxIter 200
scf.EigenvalueSolver band
scf.Kgrid 24 24 1
scf.Generation.Kpoint regular
scf.Mixing.Type rmm-diish
scf.Init.Mixing.Weight 0.01
scf.Min.Mixing.Weight 0.0001
scf.Max.Mixing.Weight 0.1500
scf.Mixing.History 35
scf.Mixing.StartPulay 40
scf.criterion 1.0e-6
scf.lapack.dste dstevx
scf.restart off


#
# MD or Geometry Optimization
#


MD.Type Opt
MD.Opt.DIIS.History 5
MD.Opt.StartDIIS 10
MD.EvsLC.Step 0.4
MD.maxIter 400
MD.Opt.criterion 1.0e-4
MD.TimeStep 2













<DFT> Uele = -606.207875154291 dUele = 1.000000000000
<DFT> Uele = -606.354933200603 dUele = 0.147058046311
<DFT> Uele = -606.739999064851 dUele = 0.385065864248
<DFT> Uele = -606.997600670896 dUele = 0.257601606045
<DFT> Uele = -607.158055811918 dUele = 0.160455141022
<DFT> Uele = -607.318549646946 dUele = 0.160493835028
<DFT> Uele = -607.504666408908 dUele = 0.186116761961
<DFT> Uele = -607.643944679746 dUele = 0.139278270838
<DFT> Uele = -607.811510507210 dUele = 0.167565827465
<DFT> Uele = -607.892819589658 dUele = 0.081309082448
<DFT> Uele = -607.879859100844 dUele = 0.012960488814
<DFT> Uele = -607.853792240232 dUele = 0.026066860612
<DFT> Uele = -607.846474118187 dUele = 0.007318122045
<DFT> Uele = -607.852992090651 dUele = 0.006517972464
<DFT> Uele = -607.856028859165 dUele = 0.003036768514
<DFT> Uele = -607.857400030823 dUele = 0.001371171658
<DFT> Uele = -607.858065222937 dUele = 0.000665192114
<DFT> Uele = -607.858566760590 dUele = 0.000501537652
<DFT> Uele = -607.859062765851 dUele = 0.000496005262
<DFT> Uele = -607.859553302655 dUele = 0.000490536804
<DFT> Uele = -607.860038431994 dUele = 0.000485129339
<DFT> Uele = -607.860518220219 dUele = 0.000479788225
<DFT> Uele = -607.860992730276 dUele = 0.000474510057
<DFT> Uele = -607.861462029172 dUele = 0.000469298896
<DFT> Uele = -607.861926179335 dUele = 0.000464150163
<DFT> Uele = -607.862385247556 dUele = 0.000459068221
<DFT> Uele = -607.862839299672 dUele = 0.000454052116
<DFT> Uele = -607.863288398105 dUele = 0.000449098433
<DFT> Uele = -607.863732607061 dUele = 0.000444208956
<DFT> Uele = -607.864171990760 dUele = 0.000439383699
<DFT> Uele = -607.864606611199 dUele = 0.000434620439
<DFT> Uele = -607.865036530418 dUele = 0.000429919219
<DFT> Uele = -607.865461809786 dUele = 0.000425279368
<DFT> Uele = -607.865882510357 dUele = 0.000420700571
<DFT> Uele = -607.866298692597 dUele = 0.000416182240
<DFT> Uele = -607.866710415337 dUele = 0.000411722740
<DFT> Uele = -607.867117737544 dUele = 0.000407322207
<DFT> Uele = -607.867520717082 dUele = 0.000402979538
<DFT> Uele = -607.867919411338 dUele = 0.000398694256
<DFT> Uele = -609.200964108942 dUele = 1.333044697604
<DFT> Uele = -609.255755152299 dUele = 0.054791043357
<DFT> Uele = -615.500008397992 dUele = 6.244253245693
<DFT> Uele = -620.510391683184 dUele = 5.010383285192
<DFT> Uele = -612.346959120472 dUele = 8.163432562712
<DFT> Uele = -610.028853201619 dUele = 2.318105918854
<DFT> Uele = -606.521304963934 dUele = 3.507548237684
<DFT> Uele = -608.714060028413 dUele = 2.192755064479
<DFT> Uele = -608.839093374842 dUele = 0.125033346429
<DFT> Uele = -608.032639170734 dUele = 0.806454204108
<DFT> Uele = -607.711910752973 dUele = 0.320728417760
<DFT> Uele = -607.467726641917 dUele = 0.244184111056
<DFT> Uele = -606.637497360478 dUele = 0.830229281439
<DFT> Uele = -606.410355210712 dUele = 0.227142149767
<DFT> Uele = -608.811167063842 dUele = 2.400811853131
<DFT> Uele = -606.375227838179 dUele = 2.435939225663
<DFT> Uele = -606.177162163978 dUele = 0.198065674201
<DFT> Uele = -605.858560249163 dUele = 0.318601914816
<DFT> Uele = -605.722669463577 dUele = 0.135890785586
<DFT> Uele = -605.687012202416 dUele = 0.035657261161
<DFT> Uele = -605.610779297763 dUele = 0.076232904652
<DFT> Uele = -605.620681683827 dUele = 0.009902386064
<DFT> Uele = -605.738600769994 dUele = 0.117919086167
<DFT> Uele = -605.795558321712 dUele = 0.056957551718
<DFT> Uele = -605.799869665296 dUele = 0.004311343583
<DFT> Uele = -605.802565103282 dUele = 0.002695437987
<DFT> Uele = -605.801271204288 dUele = 0.001293898995
<DFT> Uele = -605.783353358965 dUele = 0.017917845323
<DFT> Uele = -605.768640197446 dUele = 0.014713161519
<DFT> Uele = -605.763965321894 dUele = 0.004674875552
<DFT> Uele = -605.768247032879 dUele = 0.004281710985
<DFT> Uele = -605.769649023568 dUele = 0.001401990689
<DFT> Uele = -605.775767312251 dUele = 0.006118288684
<DFT> Uele = -605.775155215373 dUele = 0.000612096878
<DFT> Uele = -605.780543867544 dUele = 0.005388652171
<DFT> Uele = -605.784376616195 dUele = 0.003832748651
<DFT> Uele = -605.787754954833 dUele = 0.003378338638
<DFT> Uele = -605.793591710710 dUele = 0.005836755877
<DFT> Uele = -605.785678183241 dUele = 0.007913527469
<DFT> Uele = -605.782198443436 dUele = 0.003479739805
<DFT> Uele = -605.780523163178 dUele = 0.001675280258
<DFT> Uele = -605.779146438813 dUele = 0.001376724365
<DFT> Uele = -605.779312750461 dUele = 0.000166311648
<DFT> Uele = -605.779330038832 dUele = 0.000017288370
<DFT> Uele = -605.778374812118 dUele = 0.000955226713
<DFT> Uele = -605.778734969897 dUele = 0.000360157778
<DFT> Uele = -605.777647837857 dUele = 0.001087132040
<DFT> Uele = -605.777619917692 dUele = 0.000027920165
<DFT> Uele = -605.777895861696 dUele = 0.000275944004
<DFT> Uele = -605.776739075245 dUele = 0.001156786450
<DFT> Uele = -605.776153710016 dUele = 0.000585365229
<DFT> Uele = -605.775995858627 dUele = 0.000157851389
<DFT> Uele = -605.772227309583 dUele = 0.003768549045
<DFT> Uele = -605.770208611669 dUele = 0.002018697914
<DFT> Uele = -605.769282312961 dUele = 0.000926298708
<DFT> Uele = -605.768784439934 dUele = 0.000497873027
<DFT> Uele = -605.768204439190 dUele = 0.000580000744
<DFT> Uele = -605.767023328311 dUele = 0.001181110879
<DFT> Uele = -605.766542847187 dUele = 0.000480481124
<DFT> Uele = -605.766071181970 dUele = 0.000471665217
<DFT> Uele = -605.765754275697 dUele = 0.000316906272
<DFT> Uele = -605.765796047412 dUele = 0.000041771714
<DFT> Uele = -605.766154917968 dUele = 0.000358870557
<DFT> Uele = -605.766222789879 dUele = 0.000067871910
<DFT> Uele = -605.766167099103 dUele = 0.000055690776
<DFT> Uele = -605.765377839068 dUele = 0.000789260034
<DFT> Uele = -605.765677691110 dUele = 0.000299852042
<DFT> Uele = -605.765503003010 dUele = 0.000174688100
<DFT> Uele = -605.765616504191 dUele = 0.000113501181
<DFT> Uele = -605.765949482071 dUele = 0.000332977880
<DFT> Uele = -605.765867692480 dUele = 0.000081789591
<DFT> Uele = -605.765753958991 dUele = 0.000113733489
<DFT> Uele = -605.765435976563 dUele = 0.000317982428
<DFT> Uele = -605.765562580664 dUele = 0.000126604100
<DFT> Uele = -605.765510203817 dUele = 0.000052376847
<DFT> Uele = -605.765440500871 dUele = 0.000069702946
<DFT> Uele = -605.765706125642 dUele = 0.000265624771
<DFT> Uele = -605.765133017537 dUele = 0.000573108106
<DFT> Uele = -605.765154443615 dUele = 0.000021426079
<DFT> Uele = -605.765301052074 dUele = 0.000146608459
<DFT> Uele = -605.765236676939 dUele = 0.000064375135
<DFT> Uele = -605.765247327403 dUele = 0.000010650464
<DFT> Uele = -605.765228012219 dUele = 0.000019315184
<DFT> Uele = -605.765074465199 dUele = 0.000153547020
<DFT> Uele = -605.765058250120 dUele = 0.000016215080
<DFT> Uele = -605.765017176871 dUele = 0.000041073248
<DFT> Uele = -605.764953119596 dUele = 0.000064057275
<DFT> Uele = -605.764938318472 dUele = 0.000014801124
<DFT> Uele = -605.764984643657 dUele = 0.000046325185
<DFT> Uele = -605.764995750234 dUele = 0.000011106577
<DFT> Uele = -605.764759794268 dUele = 0.000235955966
<DFT> Uele = -605.764877932556 dUele = 0.000118138289
<DFT> Uele = -605.764908607403 dUele = 0.000030674846
<DFT> Uele = -605.764869177685 dUele = 0.000039429718
<DFT> Uele = -605.764877665249 dUele = 0.000008487564
<DFT> Uele = -605.764884159738 dUele = 0.000006494488
<DFT> Uele = -605.764902221064 dUele = 0.000018061327
<DFT> Uele = -605.764726582344 dUele = 0.000175638720
<DFT> Uele = -605.764767398976 dUele = 0.000040816632
<DFT> Uele = -605.764880747003 dUele = 0.000113348028
<DFT> Uele = -605.764903989815 dUele = 0.000023242811
<DFT> Uele = -605.765061099959 dUele = 0.000157110144
<DFT> Uele = -605.765061069525 dUele = 0.000000030433
<DFT> Uele = -605.765418770450 dUele = 0.000357700925
<DFT> Uele = -605.765404242606 dUele = 0.000014527844
<DFT> Uele = -605.765401152119 dUele = 0.000003090487
<DFT> Uele = -605.765506501100 dUele = 0.000105348981
<DFT> Uele = -605.765621886282 dUele = 0.000115385182
<DFT> Uele = -605.765627511764 dUele = 0.000005625482
<DFT> Uele = -605.765586870100 dUele = 0.000040641664
<DFT> Uele = -605.765511562557 dUele = 0.000075307543
<DFT> Uele = -605.765440231688 dUele = 0.000071330869
<DFT> Uele = -605.765392858260 dUele = 0.000047373428
<DFT> Uele = -605.765401590953 dUele = 0.000008732693
<DFT> Uele = -605.765377117139 dUele = 0.000024473814
<DFT> Uele = -605.765392735246 dUele = 0.000015618107
<DFT> Uele = -605.765354431100 dUele = 0.000038304146
<DFT> Uele = -605.765356610641 dUele = 0.000002179541
<DFT> Uele = -605.765356777037 dUele = 0.000000166396
<DFT> Uele = -605.765344937711 dUele = 0.000011839326
<DFT> Uele = -605.765355502890 dUele = 0.000010565178
<DFT> Uele = -605.765372959097 dUele = 0.000017456208
<DFT> Uele = -605.765389161992 dUele = 0.000016202895
<DFT> Uele = -605.765358179028 dUele = 0.000030982965
<DFT> Uele = -605.765367374513 dUele = 0.000009195485
<DFT> Uele = -605.765372445928 dUele = 0.000005071415
<DFT> Uele = -605.765361315137 dUele = 0.000011130791
<DFT> Uele = -605.765331725778 dUele = 0.000029589360
<DFT> Uele = -605.765289207815 dUele = 0.000042517963
<DFT> Uele = -605.765299150300 dUele = 0.000009942485
<DFT> Uele = -605.765302231616 dUele = 0.000003081316
<DFT> Uele = -605.765248892013 dUele = 0.000053339602
<DFT> Uele = -605.765311055789 dUele = 0.000062163776
<DFT> Uele = -605.765301478138 dUele = 0.000009577650
<DFT> Uele = -605.765293320266 dUele = 0.000008157872
<DFT> Uele = -605.765300712834 dUele = 0.000007392568
<DFT> Uele = -605.765303235642 dUele = 0.000002522808
<DFT> Uele = -605.765304193055 dUele = 0.000000957413
<DFT> Uele = -605.765316586650 dUele = 0.000012393595
<DFT> Uele = -605.765309435226 dUele = 0.000007151424
<DFT> Uele = -605.765320149861 dUele = 0.000010714635
<DFT> Uele = -605.765323809860 dUele = 0.000003659999
<DFT> Uele = -605.765323282048 dUele = 0.000000527811
<DFT> Uele = -605.765324953057 dUele = 0.000001671008
<DFT> Uele = -605.765323737201 dUele = 0.000001215856
<DFT> Uele = -605.765321297252 dUele = 0.000002439949
<DFT> Uele = -605.765323319908 dUele = 0.000002022656
<DFT> Uele = -605.765325384922 dUele = 0.000002065014
<DFT> Uele = -605.765325195112 dUele = 0.000000189809
<DFT> Uele = -605.765317584925 dUele = 0.000007610188
<DFT> Uele = -605.765324101217 dUele = 0.000006516292
<DFT> Uele = -605.765332146767 dUele = 0.000008045550
<DFT> Uele = -605.765329721791 dUele = 0.000002424976
<DFT> Uele = -605.765328180345 dUele = 0.000001541446
<DFT> Uele = -605.765328932840 dUele = 0.000000752496
<DFT> Uele = -605.765332041065 dUele = 0.000003108224
<DFT> Uele = -605.765329804609 dUele = 0.000002236455
<DFT> Uele = -605.765331177387 dUele = 0.000001372778
<DFT> Uele = -605.765331031400 dUele = 0.000000145988
<DFT> Uele = -605.765330265795 dUele = 0.000000765605
<DFT> Uele = -605.765332015002 dUele = 0.000001749207
メンテ
Page: [1]

Re: Convergence problem in magnetic slab calculation ( No.1 )
Date: 2018/01/22 09:16
Name: Samuel Dechamps  <samuel.dechamps@uclouvain.be>

Dear Eike,

this section might help you :
http://www.openmx-square.org/openmx_man3.8/node175.html

Best
メンテ
Re: Convergence problem in magnetic slab calculation ( No.2 )
Date: 2018/01/23 15:09
Name: Eike F. Schwier  <schwier@hiroshima-u.ac.jp>

Dear Samuel,

thanks for the link. I already tried the last two options previously but forgot the VNA / overcompleteness. Maybe it helps.

best,
Eike
メンテ
Re: Convergence problem in magnetic slab calculation ( No.3 )
Date: 2018/03/03 21:29
Name: T. Ozaki
References: t-ozaki@issp.u-tokyo.ac.jp

Hi,

I also tested your system and found that the system is very difficult to get convergence
due to the anisotropic structure that one of unit vector is much longer than the others.
I noticed that even careful tuning several parameters of mixing may not help acceleration
of the convergence, and that your parameter settings seem to be almost best choice.
This may suggest a need for further improvement of mixing method for such an anisotropic
systems.

Anyway, I was able to manage to get the convergent structure as can be seen at
http://t-ozaki.issp.u-tokyo.ac.jp/openmx-files/Fe001.dat
http://t-ozaki.issp.u-tokyo.ac.jp/openmx-files/fe001.out

Thank for sharing your experience.

Regards,

TO
メンテ
Re: Convergence problem in magnetic slab calculation ( No.4 )
Date: 2018/04/05 07:32
Name: Eike F Schwier  <schwier@hiroshima-u.ac.jp>

Dear Ozaki-sensei,

thank you very much for testing my structure. In the meantime I found some indication that the problem of convergence seems to be related to the magnetic structure / spin properties. When I was relaxing a Pb(110) slab I had no problems with convergence (even up to 65 ML), but once I included NC and Spin-Orbit Coupling even restarting a converged "nomd" calculation can take many SCF iterations, while the nonmagnetic slab seems to restart fine.
I also found during some recent testing that the EF relaxation seems to converge to a relaxed geometry faster compared to the RF I initially used, but I only tried for thinner Fe slabs so far.

best regards,
Eike

メンテ
Re: Convergence problem in magnetic slab calculation ( No.5 )
Date: 2018/04/22 22:34
Name: reza  <e_majidinia@yahoo.com>

hello .
I have encountered with scf convergence problem in my work.please give me some suggestion to improve my calculation.
#
# File Name
#

System.CurrrentDirectory ./ # default=./
System.Name GFO
level.of.stdout 2 # default=1 (1-3)
level.of.fileout 2 # 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-s1p1d1 Ga_CA13
Fe Fe6.0S-s1p1d1 Fe_CA13S
O O5.0-s1p1 O_CA13
Definition.of.Atomic.Species>


#
# Atoms
#

Atoms.Number 40
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 Ga 1.335592 9.381600 0.908711 6.5 6.5
2 Ga 7.398908 4.690800 4.167889 6.5 6.5
3 Ga 3.031658 9.381600 3.447011 6.5 6.5
4 Ga 5.702842 4.690800 1.629588 6.5 6.5
5 Ga 1.388960 2.853226 4.134687 6.5 6.5
6 Ga 7.345540 7.544026 0.941912 6.5 6.5
7 Ga 2.978290 2.853226 1.596388 6.5 6.5
8 Ga 5.756210 7.544026 3.480212 6.5 6.5
9 Fe 1.336291 5.448740 1.030093 8 6
10 Fe 7.398209 0.757940 4.046507 8 6
11 Fe 3.030959 5.448740 3.568393 8 6
12 Fe 5.703541 0.757940 1.508207 8 6
13 Fe 0.279242 7.496555 3.403860 6 8
14 Fe 8.455257 2.805755 1.672740 6 8
15 Fe 4.088008 7.496555 0.865561 6 8
16 Fe 4.646492 2.805755 4.211040 6 8
17 O 2.805521 4.000127 4.987760 3 3
18 O 5.928978 8.690928 0.088840 3 3
19 O 1.561728 4.000127 2.449460 3 3
20 O 7.172771 8.690928 2.627141 3 3
21 O 8.639730 4.054446 2.620693 3 3
22 O 0.094769 8.745247 2.455907 3 3
23 O 4.462019 4.054446 0.082393 3 3
24 O 4.272481 8.745247 4.994207 3 3
25 O 8.710917 1.856994 3.367360 3 3
26 O 0.023583 6.547794 1.709241 3 3
27 O 4.390833 1.856994 0.829060 3 3
28 O 4.343667 6.547794 4.247540 3 3
29 O 1.398830 1.869190 0.737275 3 3
30 O 7.335670 6.559990 4.339325 3 3
31 O 2.968420 1.869190 3.275575 3 3
32 O 5.766080 6.559990 1.801025 3 3
33 O 1.388873 6.238013 4.282163 3 3
34 O 7.345627 1.547213 0.794437 3 3
35 O 2.978377 6.238013 1.743862 3 3
36 O 5.756123 1.547213 3.332737 3 3
37 O 1.420230 8.874337 2.660849 3 3
38 O 7.314270 4.183537 2.415751 3 3
39 O 2.947021 8.874337 0.122549 3 3
40 O 5.787479 4.183537 4.954051 3 3
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
8.7345 0.0000 0.0000
0.0000 9.3816 0.0000
0.0000 0.0000 5.0766
Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization On # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 400 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 7 7 12 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.30 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.40 # default=0.40
scf.kerker.factor 1 # default=1
scf.Mixing.History 5 # default=5
scf.Mixing.StartPulay 6 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)

#
#
# MD or Geometry Optimization
#

MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 7 # default=7
MD.maxIter 1 # default=1
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)

#
# Band dispersion
#


Band.dispersion on # on|off, default=off

Band.Nkpath 5
<Band.kpath
25 0.0000000000 0.0000000000 0.0000000000 0.6199859200 0.0000000000 0.0000000000 g x
25 0.6199859200 0.0000000000 0.0000000000 0.6199859200 0.3603033103 0.0000000000 X S
25 0.6199859200 0.3603033103 0.0000000000 0.0000000000 0.0000000000 0.0000000000 S g
25 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.3353392952 g Z
25 0.0000000000 0.0000000000 0.3353392952 0.6199859200 0.3603033103 0.3353392952 Z R
Band.kpath>

#
# MO output
#

MO.fileout off # on|off
num.HOMOs 3 # default=1
num.LUMOs 3 # default=1
MO.Nkpoint 1 # default=1
<MO.kpoint
0.0 0.0 0.0
MO.kpoint>

#
# DOS and PDOS
#

Dos.fileout on # on|off, default=off
Dos.Erange -10.0 10.0 # default = -20 20
Dos.Kgrid 7 7 12 # default = Kgrid1 Kgrid2 Kgrid3
Voronoi.charge off # on|off, default = off


#
# output Hamiltonian and overlap
#

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