[Wien] Problem with geometry minimzation
Laurence Marks
L-marks at northwestern.edu
Tue Nov 2 17:03:31 CET 2010
What you sent definitively indicates that the optimization is working
"right" -- your energies and forces are inconsistent and in 99% of
cases this is user error. As Peter says in his email, something is
almost certainly wrong somewhere in your setup but without more
information nobody can help you. You need to attach your struct file.
On Tue, Nov 2, 2010 at 10:36 AM, Saeed Bahramy <bahramy at riken.jp> wrote:
> Dear Prof. Blaha,
>
> I'm quite sure that my struct file is correct. The initail coordinates (as
> well as lattice parameters) have been taken from experiment. Before
> restarting the min_lapw calculation, I do remove histories (*broyd* and
> *tmpM files). Below, you can find the summary of (one of) my min_lapw
> calculation:
>
> grep :FGL001 *mini
> :FGL001: 1.ATOM 0.000000000 0.000000000
> 32.487000000 total forces
> :FGL001: 1.ATOM 0.000000000 0.000000000
> -16.042000000 total forces
> :FGL001: 1.ATOM 0.000000000 0.000000000
> 23.586000000 total forces
> :FGL001: 1.ATOM 0.000000000 0.000000000
> 28.775000000 total forces
> :FGL001: 1.ATOM 0.000000000 0.000000000
> 30.827000000 total forces
> :FGL001: 1.ATOM 0.000000000 0.000000000
> 32.112000000 total forces
> :FGL001: 1.ATOM 0.000000000 0.000000000
> 32.680000000 total forces
> :FGL001: 1.ATOM 0.000000000 0.000000000
> 32.561000000 total forces
> :FGL001: 1.ATOM 0.000000000 0.000000000
> 32.521000000 total forces
> :FGL001: 1.ATOM 0.000000000 0.000000000
> 32.480000000 total forces
> :FGL001: 1.ATOM 0.000000000 0.000000000
> 32.487000000 total forces
> :FGL001: 1.ATOM 0.000000000 0.000000000
> 32.481000000 total forces
> :FGL001: 1.ATOM 0.000000000 0.000000000
> 32.479000000 total forces
> :FGL001: 1.ATOM 0.000000000 0.000000000
> 32.482000000 total forces
> :FGL001: 1.ATOM 0.000000000 0.000000000
> 32.482000000 total forces
> :FGL001: 1.ATOM 0.000000000 0.000000000
> 32.483000000 total forces
>
>
> greo :ENE *mini
> :ENE : ********** TOTAL ENERGY IN Ry =
> -115360.01623115
> :ENE : ********** TOTAL ENERGY IN Ry =
> -115360.00155884
> :ENE : ********** TOTAL ENERGY IN Ry =
> -115360.01556490
> :ENE : ********** TOTAL ENERGY IN Ry =
> -115360.01607046
> :ENE : ********** TOTAL ENERGY IN Ry =
> -115360.01617964
> :ENE : ********** TOTAL ENERGY IN Ry =
> -115360.01621111
> :ENE : ********** TOTAL ENERGY IN Ry =
> -115360.01622196
> :ENE : ********** TOTAL ENERGY IN Ry =
> -115360.01622583
> :ENE : ********** TOTAL ENERGY IN Ry =
> -115360.01622870
> :ENE : ********** TOTAL ENERGY IN Ry =
> -115360.01623005
> :ENE : ********** TOTAL ENERGY IN Ry =
> -115360.01623105
> :ENE : ********** TOTAL ENERGY IN Ry =
> -115360.01623106
> :ENE : ********** TOTAL ENERGY IN Ry =
> -115360.01623060
> :ENE : ********** TOTAL ENERGY IN Ry =
> -115360.01623080
> :ENE : ********** TOTAL ENERGY IN Ry =
> -115360.01623077
> :ENE : ********** TOTAL ENERGY IN Ry =
> -115360.01623087
>
>
> grep :POS001 *mini
> :POS001: ATOM -1 POSITION = 0.66667 0.33333 0.63941 MULTIPLICITY
> = 2 ZZ= 52.000 Te1
> :POS001: ATOM -1 POSITION = 0.66667 0.33333 0.64764 MULTIPLICITY
> = 2 ZZ= 52.000 Te1
> :POS001: ATOM -1 POSITION = 0.66667 0.33333 0.64148 MULTIPLICITY
> = 2 ZZ= 52.000 Te1
> :POS001: ATOM -1 POSITION = 0.66667 0.33333 0.64027 MULTIPLICITY
> = 2 ZZ= 52.000 Te1
> :POS001: ATOM -1 POSITION = 0.66667 0.33333 0.63979 MULTIPLICITY
> = 2 ZZ= 52.000 Te1
> :POS001: ATOM -1 POSITION = 0.66667 0.33333 0.63958 MULTIPLICITY
> = 2 ZZ= 52.000 Te1
> :POS001: ATOM -1 POSITION = 0.66667 0.33333 0.63949 MULTIPLICITY
> = 2 ZZ= 52.000 Te1
> :POS001: ATOM -1 POSITION = 0.66667 0.33333 0.63945 MULTIPLICITY
> = 2 ZZ= 52.000 Te1
> :POS001: ATOM -1 POSITION = 0.66667 0.33333 0.63943 MULTIPLICITY
> = 2 ZZ= 52.000 Te1
> :POS001: ATOM -1 POSITION = 0.66667 0.33333 0.63942 MULTIPLICITY
> = 2 ZZ= 52.000 Te1
> :POS001: ATOM -1 POSITION = 0.66667 0.33333 0.63941 MULTIPLICITY
> = 2 ZZ= 52.000 Te1
> :POS001: ATOM -1 POSITION = 0.66667 0.33333 0.63941 MULTIPLICITY
> = 2 ZZ= 52.000 Te1
> :POS001: ATOM -1 POSITION = 0.66667 0.33333 0.63941 MULTIPLICITY
> = 2 ZZ= 52.000 Te1
> :POS001: ATOM -1 POSITION = 0.66667 0.33333 0.63941 MULTIPLICITY
> = 2 ZZ= 52.000 Te1
> :POS001: ATOM -1 POSITION = 0.66667 0.33333 0.63941 MULTIPLICITY
> = 2 ZZ= 52.000 Te1
> :POS001: ATOM -1 POSITION = 0.66667 0.33333 0.63941 MULTIPLICITY
> = 2 ZZ= 52.000 Te1
>
>
> grep :GRAD *outputM
> :GRAD Abs mean 7.392666666666668E-003 RMS 2.166284652476575E-002
> :GRAD Abs mean 1.519866666666667E-002 RMS 3.059488721266276E-002
> :GRAD Abs mean 7.512000000000000E-003 RMS 1.658969072111419E-002
> :GRAD Abs mean 7.395777777777777E-003 RMS 1.931169700811747E-002
> :GRAD Abs mean 7.368444444444445E-003 RMS 2.058086587099775E-002
> :GRAD Abs mean 7.437333333333334E-003 RMS 2.141829033533930E-002
> :GRAD Abs mean 7.460000000000000E-003 RMS 2.179366648057795E-002
> :GRAD Abs mean 7.414000000000000E-003 RMS 2.171286812519761E-002
> :GRAD Abs mean 7.402666666666667E-003 RMS 2.168588733101169E-002
> :GRAD Abs mean 7.391555555555556E-003 RMS 2.165836757981133E-002
> :GRAD Abs mean 7.394000000000001E-003 RMS 2.166297901951622E-002
> :GRAD Abs mean 7.391777777777778E-003 RMS 2.165893559506356E-002
> :GRAD Abs mean 7.390888888888888E-003 RMS 2.165758653836264E-002
> :GRAD Abs mean 7.392444444444444E-003 RMS 2.165959396356881E-002
> :GRAD Abs mean 7.392222222222221E-003 RMS 2.165959196291564E-002
> :GRAD Abs mean 7.392888888888889E-003 RMS 2.166026249969182E-002
> :GRAD Abs mean 7.392666666666668E-003 RMS 2.166284652476575E-002
> :GRAD Abs mean 7.392666666666668E-003 RMS 2.166284652476575E-002
> :GRAD Abs mean 7.392666666666668E-003 RMS 2.166284652476575E-002
> :GRAD Abs mean 7.392666666666668E-003 RMS 2.166284652476575E-002
> :GRAD Abs mean 7.392666666666668E-003 RMS 2.166284652476575E-002
> :GRAD Abs mean 7.392666666666668E-003 RMS 2.166284652476575E-002
> :GRAD Abs mean 7.392666666666668E-003 RMS 2.166284652476575E-002
> :GRAD Abs mean 7.392666666666668E-003 RMS 2.166284652476575E-002
> :GRAD Abs mean 7.392666666666668E-003 RMS 2.166284652476575E-002
> :GRAD Abs mean 7.392666666666668E-003 RMS 2.166284652476575E-002
> :GRAD Abs mean 7.392666666666668E-003 RMS 2.166284652476575E-002
> :GRAD Abs mean 7.392666666666668E-003 RMS 2.166284652476575E-002
> :GRAD Abs mean 7.392666666666668E-003 RMS 2.166284652476575E-002
> :GRAD Abs mean 7.392666666666668E-003 RMS 2.166284652476575E-002
> :GRAD Abs mean 7.392666666666668E-003 RMS 2.166284652476575E-002
> :GRAD Abs mean 7.392666666666668E-003 RMS 2.166284652476575E-002
> :GRAD Abs mean 7.392666666666668E-003 RMS 2.166284652476575E-002
>
>
> grep :MIN *outputM
> :MIN Minimizing for 9 parameters
> :MIN IT NF E RELDF PRELDF RELDX STPPAR D*STEP NPRELDF
> :MIN 1 33-0.5000D+00 0.0D+00 0.5D-13 0.1D-13 0.3D+12 0.4D-12 0.1D-01
> :MIN I FINAL X(I) D(I) G(I)
> :MIN Probably converged to numerical accuracy
> :MIN BFGS minimizer drmng terminating
> :MIN Final function value -0.500000000000000
>
>
> grep :DD
> :DD7DOG Newton Step, radius 0.212E+00
> :DD7DOG Cauchy Step 0.366 Radius 0.486E-01
> :DD7DOG Cauchy Step 0.151 Radius 0.201E-01
> :DD7DOG Cauchy Step 0.067 Radius 0.894E-02
> :DD7DOG Cauchy Step 0.031 Radius 0.410E-02
> :DD7DOG Cauchy Step 0.014 Radius 0.191E-02
> :DD7DOG Cauchy Step 0.007 Radius 0.889E-03
> :DD7DOG Cauchy Step 0.003 Radius 0.407E-03
> :DD7DOG Cauchy Step 0.001 Radius 0.186E-03
> :DD7DOG Cauchy Step 0.001 Radius 0.853E-04
> :DD7DOG Cauchy Step 0.000 Radius 0.419E-04
> :DD7DOG Cauchy Step 0.000 Radius 0.203E-04
> :DD7DOG Cauchy Step 0.000 Radius 0.715E-05
> :DD7DOG Cauchy Step 0.000 Radius 0.204E-05
> :DD7DOG Cauchy Step 0.000 Radius 0.264E-06
> :DD7DOG Cauchy Step 0.000 Radius 0.264E-07
> :DD7DOG Cauchy Step 0.000 Radius 0.132E-07
> :DD7DOG Cauchy Step 0.000 Radius 0.660E-08
> :DD7DOG Cauchy Step 0.000 Radius 0.330E-08
> :DD7DOG Cauchy Step 0.000 Radius 0.165E-08
> :DD7DOG Cauchy Step 0.000 Radius 0.825E-09
> :DD7DOG Cauchy Step 0.000 Radius 0.413E-09
> :DD7DOG Cauchy Step 0.000 Radius 0.206E-09
> :DD7DOG Cauchy Step 0.000 Radius 0.103E-09
> :DD7DOG Cauchy Step 0.000 Radius 0.516E-10
> :DD7DOG Cauchy Step 0.000 Radius 0.258E-10
> :DD7DOG Cauchy Step 0.000 Radius 0.129E-10
> :DD7DOG Cauchy Step 0.000 Radius 0.645E-11
> :DD7DOG Cauchy Step 0.000 Radius 0.322E-11
> :DD7DOG Cauchy Step 0.000 Radius 0.161E-11
> :DD7DOG Cauchy Step 0.000 Radius 0.806E-12
> :DD7DOG Cauchy Step 0.000 Radius 0.403E-12
>
> Regards
> Saeed Bahramy
> On Nov 2, 2010, at 10:24 PM, Peter Blaha wrote:
>
>>
>>> So the problem must be somewhere else!
>>
>> Yes. But the problem is that with the info you have supplied, nobody can
>> help you
>> (except giving "general" tips against the most common errors).
>>
>> What is grep :FGL001 *mini
>> grep :POS001 *mini
>> grep :ENE *mini
>>
>> What is it saying in case.outputM ??
>>
>> Did you simply try restart min_lapw
>>
>> Is your struct file "correct" ?
>>
>>>
>>> Seeed Bahramy
>>>
>>>
>>> On Nov 2, 2010, at 10:02 PM, Laurence Marks wrote:
>>>
>>>> This almost always means that the user (you) has set the IDFT problem
>>>> up incorrectly -- GIGO.
>>>>
>>>> Have you read the optimization notes at
>>>> http://www.wien2k.at/reg_user/textbooks/ ? Do you have almost touching
>>>> spheres, bad RKMAX, k-points etc?
>>>>
>>>> On Tue, Nov 2, 2010 at 1:53 AM, Saeed Bahramy <bahramy at riken.jp> wrote:
>>>>>
>>>>> Dear all,
>>>>>
>>>>> I'm trying to do geometry minimization for atoms inside a hexagonal
>>>>> unitcell. For all atoms, I have set RMT to 2.5 a.u. and the
>>>>> minimization has
>>>>> been executed using the following command:
>>>>> min_lapw -I -j "run_lapw -I -fc 1.0 -ec 0.0001 -i 40"
>>>>>
>>>>> After few steps, the job stops with the following warning message:
>>>>> :WARNING you might have inconsistent Forces/Energies
>>>>>
>>>>> The forces in the case.scf_mini look like:
>>>>>
>>>>>
>>>>> ******************************************************
>>>>> * MULTISECANT MIXING OPTIONS
>>>>> *
>>>>> * NFL Limit 0.100000
>>>>> *
>>>>> * Diag Parm 0.000500
>>>>> *
>>>>> * Standard Increase/Decrease
>>>>> Bounds *
>>>>> * Plane Wave SQRT Dynamic
>>>>> Rescaling *
>>>>> * Max Number of Memory Steps 8
>>>>> *
>>>>>
>>>>> ******************************************************
>>>>>
>>>>> :PLANE: INTERSTITIAL TOTAL 16.38294
>>>>> DISTAN 0.239D-05 %
>>>>> :CHARG: CLM CHARGE TOTAL 8.54710
>>>>> DISTAN 0.270D-06 %
>>>>> :REDuction and DMIX in Broyd:
>>>>> 1.1000 0.2000
>>>>> :INFO : Dynamic rescale 0.718D+00
>>>>> 0.100D+01 0.500D+01
>>>>> :INFO : Number of Memory
>>>>> Steps 3 Skipping 0
>>>>> :INFO : Bounds 0.304D-01 0.200D+00
>>>>> 0.108D+00 0.304D-01
>>>>> :DIRM : MEMORY 3/8 RESCALE 0.718 RED 0.983
>>>>> PRED 0.993 NEXT 0.923
>>>>> :INFO : DMIXM and Projections
>>>>> 0.304D-01 0.923D+00
>>>>> :DIRP : |BROYD|= 0.488D-06 |PRATT|= 0.725D-07
>>>>> ANGLE= 41.0 DEGREES
>>>>> :DIRB : |BROYD|= 0.495D-06 |PRATT|= 0.824D-07
>>>>> ANGLE= 44.6 DEGREES
>>>>> MSEC1
>>>>> MIXING SCHEME WITH 0.030
>>>>>
>>>>> .....
>>>>>
>>>>>
>>>>> :ENE : ********** TOTAL ENERGY IN Ry =
>>>>> -115360.01623084
>>>>>
>>>>> TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz
>>>>> with/without FOR
>>>>> :FOR001: 1.ATOM 32.478 0.000 0.000
>>>>> 32.478 total forces
>>>>> :FOR002: 2.ATOM 0.094 0.000 0.000
>>>>> -0.094 total forces
>>>>> :FOR003: 3.ATOM 0.687 0.000 0.000
>>>>> 0.687 total forces
>>>>>
>>>>> TOTAL FORCE WITH RESPECT TO GLOBAL
>>>>> CARTESIAN COORDINATES:
>>>>> :FCA001: 1.ATOM 0.000 0.000
>>>>> 32.478 total forces
>>>>> :FCA002: 2.ATOM 0.000 0.000
>>>>> -0.094 total forces
>>>>> :FCA003: 3.ATOM 0.000 0.000
>>>>> 0.687 total forces
>>>>>
>>>>> TOTAL FORCE WITH RESPECT TO THE
>>>>> GLOBAL COORDINATE SYSTEM:
>>>>> :FGL001: 1.ATOM 0.000000000 0.000000000
>>>>> 32.478000000 total forces
>>>>> :FGL002: 2.ATOM 0.000000000 0.000000000
>>>>> -0.094000000 total forces
>>>>> :FGL003: 3.ATOM 0.000000000 0.000000000
>>>>> 0.687000000 total forces
>>>>> :WARNING you might have inconsistent Forces/Energies
>>>>>
>>>>> As you can see, the forces on atom #2 and #3 are quite small , The only
>>>>> problem is atom #1 on which the total force is rather large.
>>>>>
>>>>> My initial case.inM is as follows
>>>>>
>>>>> PORT 2.00 0.35 # PORT/NEWT; tolf, Initial Trust Radius
>>>>> 0.0 0.0 1.0 1.0 #Atom 1 Generated by pairhess
>>>>> 0.0 0.0 1.0 1.0 #Atom 2 Generated by pairhess
>>>>> 0.0 0.0 1.0 1.0 #Atom 3 Generated by pairhess
>>>>>
>>>>> I have done additional calculations using NEW1 and NEWT methods, but so
>>>>> far
>>>>> no success! No matter what method I use, the total force remains as
>>>>> large as
>>>>> ~30 mRy/a.u..
>>>>>
>>>>> The muffin tins are well separated from each other and there is
>>>>> sufficient
>>>>> distance between them for atomic relaxation.
>>>>> I'm wondering if somebody know how to fix this problem.
>>>>>
>>>>> Thanks,
>>>>> Saeed Bahramy
>>>>>
>>>>>
>>>>>
>>>>>
>>>>> _______________________________________________
>>>>> Wien mailing list
>>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>>
>>>>
>>>>
>>>>
>>>> --
>>>> Laurence Marks
>>>> Department of Materials Science and Engineering
>>>> MSE Rm 2036 Cook Hall
>>>> 2220 N Campus Drive
>>>> Northwestern University
>>>> Evanston, IL 60208, USA
>>>> Tel: (847) 491-3996 Fax: (847) 491-7820
>>>> email: L-marks at northwestern dot edu
>>>> Web: www.numis.northwestern.edu
>>>> Chair, Commission on Electron Crystallography of IUCR
>>>> www.numis.northwestern.edu/
>>>> Electron crystallography is the branch of science that uses electron
>>>> scattering and imaging to study the structure of matter.
>>>> _______________________________________________
>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac.at
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>> --
>>
>> P.Blaha
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
>> Email: blaha at theochem.tuwien.ac.at WWW:
>> http://info.tuwien.ac.at/theochem/
>> --------------------------------------------------------------------------
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
--
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.
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