[Wien] Problem with geometry minimzation
Saeed Bahramy
bahramy at riken.jp
Tue Nov 2 16:36:42 CET 2010
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/
> --------------------------------------------------------------------------
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