Elk / Discussion / Elk Users: Apply Magnetic field

DEBARATI PAL - 2018-07-08

I want to apply magnetic field and see the difference in band structure with diffrent mag fields.
But I am unable to do,what I am seing is no effect of mag field,only the Spin orbit couploing effect I am getting.Again from the elk discussions I saw someone to tell about engybext.How can I create this file?
What should I put in tasks?

tasks
1
20

ngridk
4 4 4

sppath
'../../../species/'

nempty
30

cmagz
.true.

spinorb
.true.

spinpol
.true.

chgexs
0.1

scale
8.0577920904

plot1d
5 200
0.0000000000 0.0000000000 0.0000000000
0.5000000000 0.5000000000 0.5000000000
0.0000000000 0.5000000000 0.5000000000
0.0000000000 0.0000000000 0.0000000000
-0.5000000000 0.0000000000 0.0000000000

avec
0.5773502692 0.0000000000 2.3810193871
-0.2886751346 0.5000000000 2.3810193871
-0.2886751346 -0.5000000000 2.3810193871
atoms
2 : nspecies
'Sb.in' : spfname
2 : natoms; atposl, bfcmt below
0.78210000 0.60895000 0.82685000 0.00000000 0.00000000 0.58309038
0.21790000 0.39105000 0.17315000 0.00000000 0.00000000 0.58309038

'Te.in' : spfname
3 : natoms; atposl, bfcmt below
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.58309038
0.38504000 0.80748000 0.42244000 0.00000000 0.00000000 -0.58309038
0.61496000 0.19252000 0.57756000 0.00000000 0.00000000 -0.58309038

Last edit: DEBARATI PAL 2018-07-10

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mfechner - 2018-07-08

Dear Debarati,

without seeing your ''elk.in'' it is hard to assist in such cases, if you put more details I will have a look.

best
Michael

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- DEBARATI PAL - 2018-07-09
  
  Dear Michael,
  The elk.in file is given below-I did it with tasks 0 fierst,I applied it for 4T,8T,30T=(0.58309038 mag unit in the following problem etc)
  
  tasks
  1
  20
  
  ngridk
  4 4 4
  
  sppath
  '../../../species/'
  
  nempty
  30
  
  cmagz
  .true.
  
  spinorb
  .true.
  
  spinpol
  .true.
  
  chgexs
  0.1
  
  scale
  8.0577920904
  
  plot1d
  5 200
  0.0000000000 0.0000000000 0.0000000000
  0.5000000000 0.5000000000 0.5000000000
  0.0000000000 0.5000000000 0.5000000000
  0.0000000000 0.0000000000 0.0000000000
  -0.5000000000 0.0000000000 0.0000000000
  
  avec
  0.5773502692 0.0000000000 2.3810193871
  -0.2886751346 0.5000000000 2.3810193871
  -0.2886751346 -0.5000000000 2.3810193871
  atoms
  2 : nspecies
  'Sb.in' : spfname
  2 : natoms; atposl, bfcmt below
  0.78210000 0.60895000 0.82685000 0.00000000 0.00000000 0.58309038
  0.21790000 0.39105000 0.17315000 0.00000000 0.00000000 0.58309038
  
  'Te.in' : spfname
  3 : natoms; atposl, bfcmt below
  0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.58309038
  0.38504000 0.80748000 0.42244000 0.00000000 0.00000000 -0.58309038
  0.61496000 0.19252000 0.57756000 0.00000000 0.00000000 -0.58309038
  
  If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
- DEBARATI PAL - 2018-07-10
  
  tasks
  1
  20
  
  ngridk
  4 4 4
  
  sppath
  '../../../species/'
  
  nempty
  30
  
  cmagz
  .true.
  
  spinorb
  .true.
  
  spinpol
  .true.
  
  chgexs
  0.1
  
  scale
  8.0577920904
  
  plot1d
  5 200
  0.0000000000 0.0000000000 0.0000000000
  0.5000000000 0.5000000000 0.5000000000
  0.0000000000 0.5000000000 0.5000000000
  0.0000000000 0.0000000000 0.0000000000
  -0.5000000000 0.0000000000 0.0000000000
  
  avec
  0.5773502692 0.0000000000 2.3810193871
  -0.2886751346 0.5000000000 2.3810193871
  -0.2886751346 -0.5000000000 2.3810193871
  atoms
  2 : nspecies
  'Sb.in' : spfname
  2 : natoms; atposl, bfcmt below
  0.78210000 0.60895000 0.82685000 0.00000000 0.00000000 0.58309038
  0.21790000 0.39105000 0.17315000 0.00000000 0.00000000 0.58309038
  
  'Te.in' : spfname
  3 : natoms; atposl, bfcmt below
  0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.58309038
  0.38504000 0.80748000 0.42244000 0.00000000 0.00000000 -0.58309038
  0.61496000 0.19252000 0.57756000 0.00000000 0.00000000 -0.58309038
  
  If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
- DEBARATI PAL - 2018-07-10
  
  Dear Michael,
  I have posted my 'elk.in' file,please have a look.I tried it with tasks 0 first,then for tasks 1 20 for bandstructure calculations.
  
  tasks
  1
  20
  
  ngridk
  4 4 4
  
  sppath
  '../../../species/'
  
  nempty
  30
  
  cmagz
  .true.
  
  spinorb
  .true.
  
  spinpol
  .true.
  
  chgexs
  0.1
  
  scale
  8.0577920904
  
  plot1d
  5 200
  0.0000000000 0.0000000000 0.0000000000
  0.5000000000 0.5000000000 0.5000000000
  0.0000000000 0.5000000000 0.5000000000
  0.0000000000 0.0000000000 0.0000000000
  -0.5000000000 0.0000000000 0.0000000000
  
  avec
  0.5773502692 0.0000000000 2.3810193871
  -0.2886751346 0.5000000000 2.3810193871
  -0.2886751346 -0.5000000000 2.3810193871
  atoms
  2 : nspecies
  'Sb.in' : spfname
  2 : natoms; atposl, bfcmt below
  0.78210000 0.60895000 0.82685000 0.00000000 0.00000000 0.58309038
  0.21790000 0.39105000 0.17315000 0.00000000 0.00000000 0.58309038
  
  'Te.in' : spfname
  3 : natoms; atposl, bfcmt below
  0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.58309038
  0.38504000 0.80748000 0.42244000 0.00000000 0.00000000 -0.58309038
  0.61496000 0.19252000 0.57756000 0.00000000 0.00000000 -0.58309038
  
  Last edit: DEBARATI PAL 2018-07-10
  
  If you would like to refer to this comment somewhere else in this project, copy and paste the following link:

DEBARATI PAL - 2018-07-09

Dear Michael,
I am posting my problem below-(elk.in file)I did it for tasks 0 first,then 1 20,but no changes there when I applied different field like 4T,8T,30T=0.58309038(mag unit in the following problem)

tasks
1
20

ngridk
4 4 4

sppath
'../../../species/'

nempty
30

cmagz
.true.

spinorb
.true.

spinpol
.true.

chgexs
0.1

scale
8.0577920904

plot1d
5 200
0.0000000000 0.0000000000 0.0000000000
0.5000000000 0.5000000000 0.5000000000
0.0000000000 0.5000000000 0.5000000000
0.0000000000 0.0000000000 0.0000000000
-0.5000000000 0.0000000000 0.0000000000

avec
0.5773502692 0.0000000000 2.3810193871
-0.2886751346 0.5000000000 2.3810193871
-0.2886751346 -0.5000000000 2.3810193871
atoms
2 : nspecies
'Sb.in' : spfname
2 : natoms; atposl, bfcmt below
0.78210000 0.60895000 0.82685000 0.00000000 0.00000000 0.58309038
0.21790000 0.39105000 0.17315000 0.00000000 0.00000000 0.58309038

'Te.in' : spfname
3 : natoms; atposl, bfcmt below
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.58309038
0.38504000 0.80748000 0.42244000 0.00000000 0.00000000 -0.58309038
0.61496000 0.19252000 0.57756000 0.00000000 0.00000000 -0.58309038

If you would like to refer to this comment somewhere else in this project, copy and paste the following link:

DEBARATI PAL - 2018-07-09

tasks
1
20

ngridk
4 4 4

sppath
'../../../species/'

nempty
30

cmagz
.true.

spinorb
.true.

spinpol
.true.

chgexs
0.1

scale
8.0577920904

plot1d
5 200
0.0000000000 0.0000000000 0.0000000000
0.5000000000 0.5000000000 0.5000000000
0.0000000000 0.5000000000 0.5000000000
0.0000000000 0.0000000000 0.0000000000
-0.5000000000 0.0000000000 0.0000000000

avec
0.5773502692 0.0000000000 2.3810193871
-0.2886751346 0.5000000000 2.3810193871
-0.2886751346 -0.5000000000 2.3810193871
atoms
2 : nspecies
'Sb.in' : spfname
2 : natoms; atposl, bfcmt below
0.78210000 0.60895000 0.82685000 0.00000000 0.00000000 0.58309038
0.21790000 0.39105000 0.17315000 0.00000000 0.00000000 0.58309038

'Te.in' : spfname
3 : natoms; atposl, bfcmt below
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.58309038
0.38504000 0.80748000 0.42244000 0.00000000 0.00000000 -0.58309038
0.61496000 0.19252000 0.57756000 0.00000000 0.00000000 -0.58309038

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Apply Magnetic field

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Apply Magnetic field