[Wien] spin + SOC slab issue
pluto
pluto at physics.ucdavis.edu
Sat Oct 19 11:51:45 CEST 2024
Dear Prof. Marks,
Numbers are below. It seems the total energy depends more on the charge
convergence (I will probably also converge charge for the other M00-1,
but it will take few hours, it is a big slab)
I also paste magnetic moments and the klist used.
I think it is not a big problem to always restart from a saved non-SOC
calculation.
Best,
Lukasz
M001, original calculation (the result makes sense)
-ec 0.0001 -cc 0.001
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.35898566
M00-1 started from previous SOC calculation (this calculation seems
wrong)
-ec 0.0001 -cc 0.001
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.35898414
M00-1 started from previous non-SOC calculation (this calculation makes
sense)
-ec 0.0001 (charge not converged)
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.35943065
M001, original calculation (the result makes sense)
-ec 0.0001 -cc 0.001
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.87340
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.00419
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.00436
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = -0.00003
:MMI004: MAGNETIC MOMENT IN SPHERE 4 = 0.02838
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.02878
:MMI006: MAGNETIC MOMENT IN SPHERE 6 = 0.00084
:MMI007: MAGNETIC MOMENT IN SPHERE 7 = 0.00020
:MMI008: MAGNETIC MOMENT IN SPHERE 8 = 0.00047
:MMI009: MAGNETIC MOMENT IN SPHERE 9 = 4.33669
:MMI010: MAGNETIC MOMENT IN SPHERE 10 = 0.04111
:MMI011: MAGNETIC MOMENT IN SPHERE 11 = 0.04093
:MMI012: MAGNETIC MOMENT IN SPHERE 12 = 0.00023
:MMI013: MAGNETIC MOMENT IN SPHERE 13 = 0.00167
:MMI014: MAGNETIC MOMENT IN SPHERE 14 = 0.00179
:MMI015: MAGNETIC MOMENT IN SPHERE 15 = 0.00217
:MMI016: MAGNETIC MOMENT IN SPHERE 16 = 0.00009
:MMI017: MAGNETIC MOMENT IN SPHERE 17 = 0.00214
:MMI018: MAGNETIC MOMENT IN SPHERE 18 = 0.00647
:MMI019: MAGNETIC MOMENT IN SPHERE 19 = 0.00692
:MMI020: MAGNETIC MOMENT IN SPHERE 20 = -0.00013
:MMI021: MAGNETIC MOMENT IN SPHERE 21 = -0.00025
:MMI022: MAGNETIC MOMENT IN SPHERE 22 = 0.00036
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 9.88815
M00-1 started from previous SOC calculation (this calculation seems
wrong)
-ec 0.0001 -cc 0.001
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.87340
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.00419
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.00436
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = -0.00003
:MMI004: MAGNETIC MOMENT IN SPHERE 4 = 0.02838
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.02878
:MMI006: MAGNETIC MOMENT IN SPHERE 6 = 0.00084
:MMI007: MAGNETIC MOMENT IN SPHERE 7 = 0.00020
:MMI008: MAGNETIC MOMENT IN SPHERE 8 = 0.00047
:MMI009: MAGNETIC MOMENT IN SPHERE 9 = 4.33669
:MMI010: MAGNETIC MOMENT IN SPHERE 10 = 0.04111
:MMI011: MAGNETIC MOMENT IN SPHERE 11 = 0.04093
:MMI012: MAGNETIC MOMENT IN SPHERE 12 = 0.00023
:MMI013: MAGNETIC MOMENT IN SPHERE 13 = 0.00167
:MMI014: MAGNETIC MOMENT IN SPHERE 14 = 0.00179
:MMI015: MAGNETIC MOMENT IN SPHERE 15 = 0.00217
:MMI016: MAGNETIC MOMENT IN SPHERE 16 = 0.00009
:MMI017: MAGNETIC MOMENT IN SPHERE 17 = 0.00214
:MMI018: MAGNETIC MOMENT IN SPHERE 18 = 0.00647
:MMI019: MAGNETIC MOMENT IN SPHERE 19 = 0.00692
:MMI020: MAGNETIC MOMENT IN SPHERE 20 = -0.00013
:MMI021: MAGNETIC MOMENT IN SPHERE 21 = -0.00025
:MMI022: MAGNETIC MOMENT IN SPHERE 22 = 0.00036
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 9.88814
M00-1 started from previous non-SOC calculation (this calculation makes
sense)
-ec 0.0001 (charge not converged)
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.87293
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.00417
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.00434
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = -0.00005
:MMI004: MAGNETIC MOMENT IN SPHERE 4 = 0.02837
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.02877
:MMI006: MAGNETIC MOMENT IN SPHERE 6 = 0.00082
:MMI007: MAGNETIC MOMENT IN SPHERE 7 = 0.00018
:MMI008: MAGNETIC MOMENT IN SPHERE 8 = 0.00046
:MMI009: MAGNETIC MOMENT IN SPHERE 9 = 4.33676
:MMI010: MAGNETIC MOMENT IN SPHERE 10 = 0.04107
:MMI011: MAGNETIC MOMENT IN SPHERE 11 = 0.04089
:MMI012: MAGNETIC MOMENT IN SPHERE 12 = 0.00025
:MMI013: MAGNETIC MOMENT IN SPHERE 13 = 0.00167
:MMI014: MAGNETIC MOMENT IN SPHERE 14 = 0.00179
:MMI015: MAGNETIC MOMENT IN SPHERE 15 = 0.00218
:MMI016: MAGNETIC MOMENT IN SPHERE 16 = 0.00010
:MMI017: MAGNETIC MOMENT IN SPHERE 17 = 0.00215
:MMI018: MAGNETIC MOMENT IN SPHERE 18 = 0.00650
:MMI019: MAGNETIC MOMENT IN SPHERE 19 = 0.00693
:MMI020: MAGNETIC MOMENT IN SPHERE 20 = -0.00013
:MMI021: MAGNETIC MOMENT IN SPHERE 21 = -0.00024
:MMI022: MAGNETIC MOMENT IN SPHERE 22 = 0.00037
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 9.88759
klist for SCF:
1 0 0 0 13 1.0 -7.0 1.5
81 k, div: ( 13 13 1)
2 0 1 0 13 6.0
3 0 2 0 13 6.0
4 0 3 0 13 6.0
5 0 4 0 13 6.0
6 0 5 0 13 6.0
7 0 6 0 13 6.0
8 1 1 0 13 6.0
9 1 2 0 13 12.0
10 1 3 0 13 12.0
11 1 4 0 13 12.0
12 1 5 0 13 12.0
13 1 6 0 13 6.0
14 2 2 0 13 6.0
15 2 3 0 13 12.0
16 2 4 0 13 12.0
17 2 5 0 13 12.0
18 3 3 0 13 6.0
19 3 4 0 13 12.0
20 3 5 0 13 6.0
21 4 4 0 13 6.0
END
On 2024-10-19 11:24, Laurence Marks wrote:
How different are the total energies?
___
Emeritus Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern
University
www.numis.northwestern.edu [2]
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi
On Sat, Oct 19, 2024, 04:21 pluto via Wien
<wien at zeus.theochem.tuwien.ac.at> wrote:
Dear Prof. Blaha, dear All,
My sequence is:
instgen_lapw -ask
init_lapw -sp -b (-prec 1 -ecut 0.999)
Converge without SOC runsp -I (-ec 0.0001 -cc 0.001), save_lapw
init_so_lapw with M=001
Converge calculation with SOC, runsp -p -NI -so (-ec 0.0001 -cc
0.001),
save_lapw
At this point one can do another init_so_lapw (symmetso it included
in
there) and set M=00-1, and rerun runsp -p -NI -so. However, this
produces something that is not right, eigenvalues at Gamma are
different
compared to the M=001.
What works is to re-start from the saved non-SOC calculation.
Restore
non-SOC calculation (maybe in a new folder), do init_so_lapw with
M=00-1, and runsp -orb -p -NI -so. Then the eigenvalues at Gamma are
the
same as in the M001 calculation and things look reasonable.
All this seems to imply that one should not change the direction of
M on
top of previous SOC calculation.
Best,
Lukasz
On 2024-10-18 16:12, Peter Blaha wrote:
It is not clear what you actually did. For sure you should not
just
modify case.inso.
You should rerun symmetso (or init_so) when changing the
directions
and accept the changes.
Most likely different symmetry operations will survive for the 2
cases.
Am 18.10.2024 um 16:05 schrieb pluto via Wien:
Dear All,
I am calculating a slab with 44 atoms (22 inequivalent atoms). I
have
two equivelent manganese atoms in the slab.
Space group discovered by sgroup is 164, it has inversion.
I run "instgen_lapw -ask" and I set Mn spin to u, and all other
atoms
to "n" (other atoms are non-magnetic). I monitor this during the
SCF
cycle by "grep :MM case.scf", and I am getting around 4.33 for
the Mn
moment, a reasonable number.
The calculation is spin-polarized with SOC. During init_so_lapw I
accept changes made by symmetso.
I run two separate calculations with magnetization 001 and with
00-1.
This is set in case.inso. Energy (0.0001) and charge (0.001) is
converged.
The two calculations give different eigenvalues, also at the
Gamma
point. Differences are not tiny, they are of the order of 50 meV
and
bands look slightly different. Correct me if I am wrong, but I
think
this is not physical in this setup.
Could you please suggest what can be wrong and what can be
checked.
Am I allowed to converge with M = 001, save_lapw, then re-run
init_so_lapw with M=00-1, and then re-run the SCF cycle with -NI?
Or
should I always run M=00-1 from the scratch, that is on top of
converged non-SOC calculation?
Best,
Lukasz
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_______________________________________________
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[2] http://www.numis.northwestern.edu
On 2024-10-19 11:20, pluto wrote:
> Dear Prof. Blaha, dear All,
>
> My sequence is:
>
> instgen_lapw -ask
> init_lapw -sp -b (-prec 1 -ecut 0.999)
>
> Converge without SOC runsp -I (-ec 0.0001 -cc 0.001), save_lapw
>
> init_so_lapw with M=001
>
> Converge calculation with SOC, runsp -p -NI -so (-ec 0.0001 -cc
> 0.001), save_lapw
>
> At this point one can do another init_so_lapw (symmetso it included in
> there) and set M=00-1, and rerun runsp -p -NI -so. However, this
> produces something that is not right, eigenvalues at Gamma are
> different compared to the M=001.
>
> What works is to re-start from the saved non-SOC calculation. Restore
> non-SOC calculation (maybe in a new folder), do init_so_lapw with
> M=00-1, and runsp -orb -p -NI -so. Then the eigenvalues at Gamma are
> the same as in the M001 calculation and things look reasonable.
>
> All this seems to imply that one should not change the direction of M
> on top of previous SOC calculation.
>
> Best,
> Lukasz
>
>
>
>
>
> On 2024-10-18 16:12, Peter Blaha wrote:
>> It is not clear what you actually did. For sure you should not just
>> modify case.inso.
>>
>> You should rerun symmetso (or init_so) when changing the directions
>> and accept the changes.
>>
>> Most likely different symmetry operations will survive for the 2
>> cases.
>>
>>
>> Am 18.10.2024 um 16:05 schrieb pluto via Wien:
>>> Dear All,
>>>
>>> I am calculating a slab with 44 atoms (22 inequivalent atoms). I have
>>> two equivelent manganese atoms in the slab.
>>>
>>> Space group discovered by sgroup is 164, it has inversion.
>>>
>>> I run "instgen_lapw -ask" and I set Mn spin to u, and all other atoms
>>> to "n" (other atoms are non-magnetic). I monitor this during the SCF
>>> cycle by "grep :MM case.scf", and I am getting around 4.33 for the Mn
>>> moment, a reasonable number.
>>>
>>> The calculation is spin-polarized with SOC. During init_so_lapw I
>>> accept changes made by symmetso.
>>>
>>> I run two separate calculations with magnetization 001 and with 00-1.
>>> This is set in case.inso. Energy (0.0001) and charge (0.001) is
>>> converged.
>>>
>>> The two calculations give different eigenvalues, also at the Gamma
>>> point. Differences are not tiny, they are of the order of 50 meV and
>>> bands look slightly different. Correct me if I am wrong, but I think
>>> this is not physical in this setup.
>>>
>>> Could you please suggest what can be wrong and what can be checked.
>>>
>>> Am I allowed to converge with M = 001, save_lapw, then re-run
>>> init_so_lapw with M=00-1, and then re-run the SCF cycle with -NI? Or
>>> should I always run M=00-1 from the scratch, that is on top of
>>> converged non-SOC calculation?
>>>
>>> Best,
>>> Lukasz
>>>
>>>
>>>
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/
>>> wien at zeus.theochem.tuwien.ac.at/index.html
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