[Wien] spin + SOC slab issue
pluto
pluto at physics.ucdavis.edu
Sat Oct 19 12:04:57 CEST 2024
Dear Prof. Marks,
Thank you for comments.
I typically use STIFF or STIFFER in mixer, otherwise things don't
converge even after many iterations. Maybe this, together with
"unfortunate" klist, can be a in issue? Maybe regular mixer settings
(say for 20 iterations) with larger klist could be a general solution?
Best,
Lukasz
On 2024-10-19 11:51, pluto via Wien wrote:
> 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
>
>
>
>
>
> _______________________________________________
> Wien mailing list
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> SEARCH the MAILING-LIST at: http://www.mail-archive.com/
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> Links:
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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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> SEARCH the MAILING-LIST at:
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