[Wien] spin + SOC slab issue
Peter Blaha
peter.blaha at tuwien.ac.at
Sat Oct 19 14:33:45 CEST 2024
It is definitely a symmetry issue.
make a "diff" of the 2 struct files. They should be different.
PS: Magnetocrystalline aniotropies (total energy differences between
different magn. directions) are usually in the micro Ry range.
To get meaningful E-tot you need at least -ec 0.000001 -cc 0.000001
Am 19.10.2024 um 12:04 schrieb pluto via Wien:
> 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
>> 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 [1]
>> _______________________________________________
>> 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@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>> Links:
>> ------
>> [1] http://wien@zeus.theochem.tuwien.ac.at/index.html
>> [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
>> _______________________________________________
>> 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@zeus.theochem.tuwien.ac.at/index.html
> _______________________________________________
> 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
--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
-------------------------------------------------------------------------
More information about the Wien
mailing list