how to get a self-consistent ground state

[ylguo]

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

[J. K. Dewhurst]

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.

[ylguo]

Hi Kay,

Thanks for your reply. It is a vdW heterostructure involved three layers.

Thank you a lot,
Yilv

[ylguo]

Hi Kay,

Thanks for your reply. It is a vdW heterostructure involved three layers.

Thank you a lot,
Yilv

[J. K. Dewhurst]

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:

tasks
  0

tasks
  20

swidth
  0.005

broydpm
  0.04  0.01

spinpol
 .true.

wrtdsk
 .false.

!nempty
!  8

autolinengy
 .true.

!tshift
! .false.

! 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
 2 2 1

Regards,
Kay.

[ylguo]

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

[TOP GUN]

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