I am testing the ground state of a 2D magnetic system, but it failed to reach self-consistency after 200 loops. I don't know what's wrong with the input file. Are there any suggested solutions?
Thanks in advance.
All the best,
Yilv
tasks
0
xctype
3
rgkmax
7
spinpol
.true.
wrtdsk
.false.
nempty
8
autolinengy
.true.
tshift
.false.
sppath
'~/workspace/22-11/elk/species/'
! DFT+U block
! here AMF double counting is used (dftu=2)
! inpdftu=1 corresponds to provide U and J as input
dft+u
1 1 : dftu, inpdftu
1 2 0.110247 0 : is, l, U, J
avec
5.8987848135590601 -3.4056649999999964 0.0000000000000000
-0.0000000000000009 6.8113300000000008 0.0000000000000000
0.0000000000000000 0.0000000000000000 35.0000000000000000
I managed to converge the ground state by reducing the Broyden mixing parameters and increasing the smearing width.
Here is my input file:
tasks0tasks20swidth0.005broydpm0.040.01spinpol.true.wrtdsk.false.!nempty! 8autolinengy.true.!tshift! .false.! DFT+U block! here AMF double counting is used (dftu=2)! inpdftu=1 corresponds to provide U and J as inputdft+u11:dftu,inpdftu120.1102470:is,l,U,Javec5.8987848135590601-3.40566499999999640.0000000000000000-0.00000000000000096.81133000000000080.00000000000000000.00000000000000000.000000000000000035.0000000000000000scale1.8897261339212518764104149343425atoms4:nspecies'Cr.in':spfname4:natoms;atpos,bfcmtbelow0.99514035704117990.66183000673969160.30487638405239890.000000000.00000000-0.050000000.66176169006694610.99519663807615190.30485294422728510.000000000.00000000-0.050000000.67124866327760910.33787799483047820.49225405815023750.000000000.000000000.050000000.33785734591218390.67125554500395170.49175994315834260.000000000.000000000.05000000'Se.in':spfname8:natoms;atpos,bfcmtbelow0.33340898483990600.16877167695172090.63473669126089050.000000000.000000000.000000000.33372444899612220.16783883020131190.72824954805506080.000000000.000000000.000000000.83161898419855620.16480962577969650.63471309956018730.000000000.000000000.000000000.83251168850373600.16600130386575530.72824862096497610.000000000.000000000.000000000.83559502721347200.66688304328341270.63473668226697550.000000000.000000000.000000000.83436244350220790.66660955419011000.72824726255444720.000000000.000000000.000000000.33358382711517010.66686947846798720.63441454070867560.000000000.000000000.000000000.33356975622085370.66685972025451430.72823585692669470.000000000.000000000.00000000'I.in':spfname12:natoms;atpos,bfcmtbelow0.97813193517974640.32882346733784830.26018451059783130.000000000.000000000.000000000.32830265020074730.67787779690402770.34925471738073810.000000000.000000000.000000000.32842802693586750.97798511095472660.26018508895922570.000000000.000000000.000000000.97849149306391330.97854062339223450.34964111958602470.000000000.000000000.000000000.67945983078053730.67930564966768970.26013887849801880.000000000.000000000.000000000.67779695787073280.32836056753629350.34921765849052380.000000000.000000000.000000000.65685455540020140.00563920251374130.44780722072663080.000000000.000000000.000000000.00621940008685580.35751724358580360.53673524953950390.000000000.000000000.000000000.00383465233110060.65597534106024110.44781391378608500.000000000.000000000.000000000.65097431896254680.65292250340212380.53676256549934460.000000000.000000000.000000000.35405572034164120.35313087758636640.44734878264407740.000000000.000000000.000000000.35554180088087860.00246097570181550.53668259942300270.000000000.000000000.00000000'W.in':spfname4:natoms;atpos,bfcmtbelow0.49901269368212550.99986616108856200.68139388008005140.000000000.000000000.000000000.00055907828095060.49924813034586180.68139659374950410.000000000.000000000.000000000.50110738749932440.50139066898681510.68139782078493740.000000000.000000000.000000000.00017694828160590.00015226202434350.68149596048780840.000000000.000000000.00000000ngridk221
Regards,
Kay.
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Thanks for your suggestions, I will try it again. Would you know any reference for a beginner to learn how to choose parameters properly? Thanks a lot.
Kind regards
Yilv
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
can the developers specify "general guidelines" to follow so as to achieve self-consistency .
some kind of "protocol" that can be followed by the users.
ssingh
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Hi all,
I am testing the ground state of a 2D magnetic system, but it failed to reach self-consistency after 200 loops. I don't know what's wrong with the input file. Are there any suggested solutions?
Thanks in advance.
All the best,
Yilv
tasks
0
xctype
3
rgkmax
7
spinpol
.true.
wrtdsk
.false.
nempty
8
autolinengy
.true.
tshift
.false.
sppath
'~/workspace/22-11/elk/species/'
! DFT+U block
! here AMF double counting is used (dftu=2)
! inpdftu=1 corresponds to provide U and J as input
dft+u
1 1 : dftu, inpdftu
1 2 0.110247 0 : is, l, U, J
avec
5.8987848135590601 -3.4056649999999964 0.0000000000000000
-0.0000000000000009 6.8113300000000008 0.0000000000000000
0.0000000000000000 0.0000000000000000 35.0000000000000000
scale
1.8897261339212518764104149343425
atoms
4 : nspecies
'Cr.in' : spfname
4 : natoms; atpos, bfcmt below
0.9951403570411799 0.6618300067396916 0.3048763840523989 0.00000000 0.00000000 -0.05000000
0.6617616900669461 0.9951966380761519 0.3048529442272851 0.00000000 0.00000000 -0.05000000
0.6712486632776091 0.3378779948304782 0.4922540581502375 0.00000000 0.00000000 0.05000000
0.3378573459121839 0.6712555450039517 0.4917599431583426 0.00000000 0.00000000 0.05000000
'Se.in' : spfname
8 : natoms; atpos, bfcmt below
0.3334089848399060 0.1687716769517209 0.6347366912608905 0.00000000 0.00000000 0.00000000
0.3337244489961222 0.1678388302013119 0.7282495480550608 0.00000000 0.00000000 0.00000000
0.8316189841985562 0.1648096257796965 0.6347130995601873 0.00000000 0.00000000 0.00000000
0.8325116885037360 0.1660013038657553 0.7282486209649761 0.00000000 0.00000000 0.00000000
0.8355950272134720 0.6668830432834127 0.6347366822669755 0.00000000 0.00000000 0.00000000
0.8343624435022079 0.6666095541901100 0.7282472625544472 0.00000000 0.00000000 0.00000000
0.3335838271151701 0.6668694784679872 0.6344145407086756 0.00000000 0.00000000 0.00000000
0.3335697562208537 0.6668597202545143 0.7282358569266947 0.00000000 0.00000000 0.00000000
'I.in' : spfname
12 : natoms; atpos, bfcmt below
0.9781319351797464 0.3288234673378483 0.2601845105978313 0.00000000 0.00000000 0.00000000
0.3283026502007473 0.6778777969040277 0.3492547173807381 0.00000000 0.00000000 0.00000000
0.3284280269358675 0.9779851109547266 0.2601850889592257 0.00000000 0.00000000 0.00000000
0.9784914930639133 0.9785406233922345 0.3496411195860247 0.00000000 0.00000000 0.00000000
0.6794598307805373 0.6793056496676897 0.2601388784980188 0.00000000 0.00000000 0.00000000
0.6777969578707328 0.3283605675362935 0.3492176584905238 0.00000000 0.00000000 0.00000000
0.6568545554002014 0.0056392025137413 0.4478072207266308 0.00000000 0.00000000 0.00000000
0.0062194000868558 0.3575172435858036 0.5367352495395039 0.00000000 0.00000000 0.00000000
0.0038346523311006 0.6559753410602411 0.4478139137860850 0.00000000 0.00000000 0.00000000
0.6509743189625468 0.6529225034021238 0.5367625654993446 0.00000000 0.00000000 0.00000000
0.3540557203416412 0.3531308775863664 0.4473487826440774 0.00000000 0.00000000 0.00000000
0.3555418008808786 0.0024609757018155 0.5366825994230027 0.00000000 0.00000000 0.00000000
'W.in' : spfname
4 : natoms; atpos, bfcmt below
0.4990126936821255 0.9998661610885620 0.6813938800800514 0.00000000 0.00000000 0.00000000
0.0005590782809506 0.4992481303458618 0.6813965937495041 0.00000000 0.00000000 0.00000000
0.5011073874993244 0.5013906689868151 0.6813978207849374 0.00000000 0.00000000 0.00000000
0.0001769482816059 0.0001522620243435 0.6814959604878084 0.00000000 0.00000000 0.00000000
ngridk
5 5 1
Last edit: ylguo 2022-12-14
Hi Yilv,
Are you sure your crystal structure is correct? There are three disjoint layers which look to be too far apart from each other (see attached figure).
Regards,
Kay.
Hi Kay,
Thanks for your reply. It is a vdW heterostructure involved three layers.
Thank you a lot,
Yilv
Hi Kay,
Thanks for your reply. It is a vdW heterostructure involved three layers.
Thank you a lot,
Yilv
Hi Yilv,
I managed to converge the ground state by reducing the Broyden mixing parameters and increasing the smearing width.
Here is my input file:
Regards,
Kay.
Hi Kay,
Thanks for your suggestions, I will try it again. Would you know any reference for a beginner to learn how to choose parameters properly? Thanks a lot.
Kind regards
Yilv
can the developers specify "general guidelines" to follow so as to achieve self-consistency .
some kind of "protocol" that can be followed by the users.
ssingh