subject:"\[Wien\] Problem with geometry minimzation"

[Wien] Problem with geometry minimzation

2010-11-03 Thread Saeed Bahramy

But I used w2web to create my struct file, and the initial R0 (0.0001)  
was actually the one set by w2web.
And  as far as I know, there was no such a complain during init_lapw.

BTW, thanks again for  your helpful comments and feedbacks,
Saeed Bahramy

On Nov 3, 2010, at 8:16 AM, Peter Blaha wrote:

> w2web sets R0 automatically to a correct value.
> And WIEN2k_10 complains during init_lapw if R0 is too big !
>
> Am 02.11.2010 20:37, schrieb Saeed Bahramy:
>> Dear Laurence,
>>
>> Thanks a lot. That was indeed the reason why I couldn't optimize the
>> atomic positions. Reducing (!) R0 to 0.1, I could successfully
>> minimize all the forces. Now they're all well below 1.0 mRy/a.u..
>>
>> By the way, you said that my initial R0 was too small, but I had to
>> further reduce it in order to get min_lapw working! Am I picking up
>> wrong R0 for Te!? (UG says it should be between 0.0005 to 0.5)
>>
>> Thanks again,
>> Saeed Bahramy
>>
>>
>> On Nov 3, 2010, at 3:08 AM, Laurence Marks wrote:
>>
>>> Te, R0 is too small.
>>>
>>> 2010/11/2 Saeed Bahramy :

 Ok. From this you can clearly see that E-tot and FGL does not fit
 together.

 Smaller forces give less negative E-tot. (At least if forces on  
 other
 atoms
 do not destroy this simple logic) and since PORT minimizes E-tot,  
 it
 finishes,
 although it has non-zero forces.

 Well, for those steps the total forces on other atoms are large and
 that's
 the reason why E-tot is less negative. For example in the second
 step, the
 total forces on all atoms are as follows:
 :FGL001: 1.ATOM 0.0 0.0
 -16.04200 total forces
 :FGL002: 2.ATOM 0.0 0.0
 41.64200 total forces
 :FGL003: 3.ATOM 0.0 0.0
 10.71000 total forces
 and accordingly in this steps :ENE is the highest.

 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,

 This does not say anything. Is R0 ok ? RMTs set properly ?

 R0=0.0001 and RMT=2.5 (for all three atoms). Once again, there is  
 no
 touching between the MT's

 I do remove histories (*broyd* and *tmpM files). Below, you can  
 find the
 summary of (one of) my min_lapw calculation:

 Is it always like this, or other runs are different ?

 I always remove the histories before restarting min_lapw with a new
 case.inM

 If yes, the problem must be somewhere else and again, without  
 testing
 myself,
 I cannot give more than the "standard hints", although the problem
 may stem
 from something completely different ( Are you using the latest  
 WIEN2k
 version
 and have followed all bug-fixes discussed on the mailing list ?)

 My current version of WIEN2K is 10.
 Anyway, using this version of WIEN2K, I have been able to do  
 geometry
 optimization for other systems without any problem.

 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?

 --

 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.
>>> ___
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>> ___
>> Wien maili

[Wien] Problem with geometry minimzation

2010-11-03 Thread Saeed Bahramy

Dear Laurence,

Thanks  a lot. That was indeed the reason why I couldn't optimize the  
atomic positions. Reducing (!)  R0 to 0.1, I could successfully  
minimize all the forces. Now they're all well below 1.0 mRy/a.u..

By the way, you said that my initial R0 was too small, but I had to  
further reduce it in order to get min_lapw working!  Am I picking up  
wrong R0 for Te!? (UG says it should be between 0.0005 to 0.5)

Thanks again,
Saeed Bahramy


On Nov 3, 2010, at 3:08 AM, Laurence Marks wrote:

> Te, R0 is too small.
>
> 2010/11/2 Saeed Bahramy :
>>
>> Ok. From this you can clearly see that E-tot and FGL does not fit  
>> together.
>>
>> Smaller forces give less negative E-tot. (At least if forces on  
>> other atoms
>> do not destroy this simple logic) and since PORT minimizes E-tot, it
>> finishes,
>> although it has non-zero forces.
>>
>> Well, for those steps the total forces on other atoms are large and  
>> that's
>> the reason why E-tot is less negative. For example in the second  
>> step, the
>> total forces on all atoms are as follows:
>>:FGL001:   1.ATOM 0.0 0.0
>> -16.04200 total forces
>>:FGL002:   2.ATOM 0.0 0.0
>>  41.64200 total forces
>>:FGL003:   3.ATOM 0.0 0.0
>>  10.71000 total forces
>> and accordingly in this steps :ENE is the highest.
>>
>> 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,
>>
>> This does not say anything. Is R0 ok ? RMTs set properly ?
>>
>> R0=0.0001 and RMT=2.5 (for all three atoms). Once again, there is no
>> touching between the MT's
>>
>> I do remove histories (*broyd* and *tmpM files). Below, you can  
>> find the
>> summary of (one of) my min_lapw calculation:
>>
>> Is it always like this, or other runs are different ?
>>
>> I always remove the histories before restarting min_lapw with a new
>> case.inM
>>
>>
>> If yes, the problem must be somewhere else and again, without testing
>> myself,
>> I cannot give more than the "standard hints", although the problem  
>> may stem
>> from something completely different ( Are you using the latest WIEN2k
>> version
>> and have followed all bug-fixes discussed on the mailing list ?)
>>
>> My current version of WIEN2K is 10.
>> Anyway, using this version of WIEN2K, I have been able to do geometry
>> optimization for other systems without any problem.
>>
>> 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?
>>
>> --
>>
>>  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.atWWW:
>> 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.
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] Problem with geometry minimzation

2010-11-03 Thread Saeed Bahramy


> Ok. From this you can clearly see that E-tot and FGL does not fit  
> together.
>
> Smaller forces give less negative E-tot. (At least if forces on  
> other atoms
> do not destroy this simple logic) and since PORT minimizes E-tot, it  
> finishes,
> although it has non-zero forces.
Well, for those steps the total forces on other atoms are large and  
that's the reason why E-tot is less negative. For example in the  
second step, the total forces on all atoms are as follows:
:FGL001:   1.ATOM 0.0  
0.0   -16.04200 total forces
:FGL002:   2.ATOM 0.0  
0.041.64200 total forces
:FGL003:   3.ATOM 0.0  
0.010.71000 total forces
and accordingly in this steps :ENE is the highest.

>
>> 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,
> This does not say anything. Is R0 ok ? RMTs set properly ?
R0=0.0001 and RMT=2.5 (for all three atoms). Once again, there is no  
touching between the MT's

>
>> I do remove histories (*broyd* and *tmpM files). Below, you can  
>> find the summary of (one of) my min_lapw calculation:
>
> Is it always like this, or other runs are different ?
I always remove the histories before restarting min_lapw with a new  
case.inM

>
> If yes, the problem must be somewhere else and again, without  
> testing myself,
> I cannot give more than the "standard hints", although the problem  
> may stem
> from something completely different ( Are you using the latest  
> WIEN2k version
> and have followed all bug-fixes discussed on the mailing list ?)
>
My current version of WIEN2K is 10.

Anyway, using this version of WIEN2K, I have been able to do geometry  
optimization for other systems without any problem.

>
> 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?
>
> -- 
>
>  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.atWWW: 
> 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

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[Wien] Problem with geometry minimzation

2010-11-03 Thread Saeed Bahramy

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 0.0  
0.032.48700 total forces
:FGL001:   1.ATOM 0.0  
0.0   -16.04200 total forces
:FGL001:   1.ATOM 0.0  
0.023.58600 total forces
:FGL001:   1.ATOM 0.0  
0.028.77500 total forces
:FGL001:   1.ATOM 0.0  
0.030.82700 total forces
:FGL001:   1.ATOM 0.0  
0.032.11200 total forces
:FGL001:   1.ATOM 0.0  
0.032.68000 total forces
:FGL001:   1.ATOM 0.0  
0.032.56100 total forces
:FGL001:   1.ATOM 0.0  
0.032.52100 total forces
:FGL001:   1.ATOM 0.0  
0.032.48000 total forces
:FGL001:   1.ATOM 0.0  
0.032.48700 total forces
:FGL001:   1.ATOM 0.0  
0.032.48100 total forces
:FGL001:   1.ATOM 0.0  
0.032.47900 total forces
:FGL001:   1.ATOM 0.0  
0.032.48200 total forces
:FGL001:   1.ATOM 0.0  
0.032.48200 total forces
:FGL001:   1.ATOM 0.0  
0.032.48300 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 =  -115360.0162
 :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 = 0.7 0.3 0.63941   
MULTIPLICITY = 2  ZZ= 52.000  Te1
  :POS001: ATOM   -1 POSITION = 0.7 0.3 0.64764   
MULTIPLICITY = 2  ZZ= 52.000  Te1
  :POS001: ATOM   -1 POSITION = 0.7 0.3 0.64148   
MULTIPLICITY = 2  ZZ= 52.000  Te1
  :POS001: ATOM   -1 POSITION = 0.7 0.3 0.64027   
MULTIPLICITY = 2  ZZ= 52.000  Te1
  :POS001: ATOM   -1 POSITION = 0.7 0.3 0.63979   
MULTIPLICITY = 2  ZZ= 52.000  Te1
  :POS001: ATOM   -1 POSITION = 0.7 0.3 0.63958   
MULTIPLICITY = 2  ZZ= 52.000  Te1
  :POS001: ATOM   -1 POSITION = 0.7 0.3 0.63949   
MULTIPLICITY = 2  ZZ= 52.000  Te1
  :POS001: ATOM   -1 POSITION = 0.7 0.3 0.63945   
MULTIPLICITY = 2  ZZ= 52.000  Te1
  :POS001: ATOM   -1 POSITION = 0.7 0.3 0.63943   
MULTIPLICITY = 2  ZZ= 52.000  Te1
  :POS001: ATOM   -1 POSITION = 0.7 0.3 0.63942   
MULTIPLICITY = 2  ZZ= 52.000  Te1
  :POS001: ATOM   -1 POSITION = 0.7 0.3 0.63941   
MULTIPLICITY = 2  ZZ= 52.000  Te1
  :POS001: ATOM   -1 POSITION = 0.7 0.3 0.63941   
MULTIPLICITY = 2  ZZ= 52.000  Te1
  :POS001: ATOM   -1 POSITION = 0.7 0.3 0.63941   
MULTIPLICITY = 2  ZZ= 52.000  Te1
  :POS001: ATOM   -1 POSITION = 0.7 0.3 0.63941   
MU

[Wien] Problem with geometry minimzation

2010-11-03 Thread Peter Blaha

w2web sets R0 automatically to a correct value.
And WIEN2k_10 complains during init_lapw if R0 is too big !

Am 02.11.2010 20:37, schrieb Saeed Bahramy:
> Dear Laurence,
>
> Thanks a lot. That was indeed the reason why I couldn't optimize the
> atomic positions. Reducing (!) R0 to 0.1, I could successfully
> minimize all the forces. Now they're all well below 1.0 mRy/a.u..
>
> By the way, you said that my initial R0 was too small, but I had to
> further reduce it in order to get min_lapw working! Am I picking up
> wrong R0 for Te!? (UG says it should be between 0.0005 to 0.5)
>
> Thanks again,
> Saeed Bahramy
>
>
> On Nov 3, 2010, at 3:08 AM, Laurence Marks wrote:
>
>> Te, R0 is too small.
>>
>> 2010/11/2 Saeed Bahramy :
>>>
>>> Ok. From this you can clearly see that E-tot and FGL does not fit
>>> together.
>>>
>>> Smaller forces give less negative E-tot. (At least if forces on other
>>> atoms
>>> do not destroy this simple logic) and since PORT minimizes E-tot, it
>>> finishes,
>>> although it has non-zero forces.
>>>
>>> Well, for those steps the total forces on other atoms are large and
>>> that's
>>> the reason why E-tot is less negative. For example in the second
>>> step, the
>>> total forces on all atoms are as follows:
>>> :FGL001: 1.ATOM 0.0 0.0
>>> -16.04200 total forces
>>> :FGL002: 2.ATOM 0.0 0.0
>>> 41.64200 total forces
>>> :FGL003: 3.ATOM 0.0 0.0
>>> 10.71000 total forces
>>> and accordingly in this steps :ENE is the highest.
>>>
>>> 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,
>>>
>>> This does not say anything. Is R0 ok ? RMTs set properly ?
>>>
>>> R0=0.0001 and RMT=2.5 (for all three atoms). Once again, there is no
>>> touching between the MT's
>>>
>>> I do remove histories (*broyd* and *tmpM files). Below, you can find the
>>> summary of (one of) my min_lapw calculation:
>>>
>>> Is it always like this, or other runs are different ?
>>>
>>> I always remove the histories before restarting min_lapw with a new
>>> case.inM
>>>
>>>
>>> If yes, the problem must be somewhere else and again, without testing
>>> myself,
>>> I cannot give more than the "standard hints", although the problem
>>> may stem
>>> from something completely different ( Are you using the latest WIEN2k
>>> version
>>> and have followed all bug-fixes discussed on the mailing list ?)
>>>
>>> My current version of WIEN2K is 10.
>>> Anyway, using this version of WIEN2K, I have been able to do geometry
>>> optimization for other systems without any problem.
>>>
>>> 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?
>>>
>>> --
>>>
>>> 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.
>> ___
>> 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

-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria

[Wien] Problem with geometry minimzation

2010-11-02 Thread Saeed Bahramy

Thanks for your comments.

As for your questions:
1. Yes, I've read the UG as well as the optimization notes!
2. In my calculations, the muffin tins are all well separated and  
there is enough space between them for the sake of atomic relaxation.
3. I've tried different RKMAX values: 7~10
4. BZ sampling is done by a 10x10x5 k-mesh
5. The core charge leakage is less than 0.1 e

So the problem must be somewhere else!

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   
> 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   0.10
>>   *
>>   * Diag Parm   0.000500
>>   *
>>   * Standard Increase/ 
>> Decrease
>> Bounds  *
>>   * Plane Wave SQRT Dynamic
>> Rescaling  *
>>   * Max Number of Memory  
>> Steps8
>>*
>>
>> **
>>
>> :PLANE:  INTERSTITIAL TOTAL  
>> 16.38294
>> DISTAN  0.239D-05 %
>> :CHARG:  CLM CHARGE
>> TOTAL  8.54710
>> DISTAN  0.270D-06 %
>>:REDuction and DMIX  
>> in Broyd:
>>1.10000.2000
>>   :INFO :  Dynamic rescale
>> 0.718D+00
>>  0.100D+01  0.500D+01
>>   :INFO :  Number of  
>> Memory
>> Steps3 Skipping0
>>   :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 0.0 0.0
>>  32.47800 total forces
>>   :FGL002:   2.ATOM 0.0 0.0
>>  -0.09400 total forces
>>   :FGL003:   3.ATOM 0.0 0.0
>> 0.68700 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   #Atom1 Generated by pairhess
>> 0.0 0.0 1.0 1.0   #Atom2 Generated by pairhess
>> 0.0 0.0 1.0 1.0   #Atom3 Generated by pairhess
>>
>> I have done addition

[Wien] Problem with geometry minimzation

2010-11-02 Thread Peter Blaha

Ok. From this you can clearly see that E-tot and FGL does not fit together.

Smaller forces give less negative E-tot. (At least if forces on other atoms
do not destroy this simple logic) and since PORT minimizes E-tot, it finishes,
although it has non-zero forces.

 > :FGL001: 1.ATOM 0.0 0.0 32.48700 total forces
 > :FGL001: 1.ATOM 0.0 0.0 -16.04200 total forces
 > :FGL001: 1.ATOM 0.0 0.0 23.58600 total forces
 > :FGL001: 1.ATOM 0.0 0.0 28.77500 total forces
 > :FGL001: 1.ATOM 0.0 0.0 30.82700 total forces
 > :FGL001: 1.ATOM 0.0 0.0 32.11200 total forces
 > :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 = -115360.0162



> 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,
This does not say anything. Is R0 ok ? RMTs set properly ?

> I do remove histories (*broyd* and *tmpM files). Below, you can find the 
> summary of (one of) my min_lapw calculation:

Is it always like this, or other runs are different ?

If yes, the problem must be somewhere else and again, without testing myself,
I cannot give more than the "standard hints", although the problem may stem
from something completely different ( Are you using the latest WIEN2k version
and have followed all bug-fixes discussed on the mailing list ?)


 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?

-- 

   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.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] Problem with geometry minimzation

2010-11-02 Thread Saeed Bahramy

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
0.10   *
* Diag Parm
0.000500   *
* Standard Increase/ 
Decrease Bounds  *
* Plane Wave SQRT Dynamic  
Rescaling  *
* Max Number of Memory  
Steps8*
 
**

  :PLANE:  INTERSTITIAL TOTAL  
16.38294 DISTAN  0.239D-05 %
  :CHARG:  CLM CHARGE   TOTAL   
8.54710 DISTAN  0.270D-06 %
 :REDuction and DMIX  
in Broyd:1.10000.2000
:INFO :  Dynamic rescale
0.718D+00  0.100D+01  0.500D+01
:INFO :  Number of  
Memory Steps3 Skipping0
: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 Fzwith/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 0.0  
0.032.47800 total forces
:FGL002:   2.ATOM 0.0  
0.0-0.09400 total forces
:FGL003:   3.ATOM 0.0  
0.0 0.68700 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   #Atom1 Generated by pairhess
0.0 0.0 1.0 1.0   #Atom2 Generated by pairhess
0.0 0.0 1.0 1.0   #Atom3 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] Problem with geometry minimzation

2010-11-02 Thread Peter Blaha


> 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  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 0.10
>>> *
>>> * 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 0.0 0.0
>>> 32.47800 total forces
>>> :FGL002: 2.ATOM 0.0 0.0
>>> -0.09400 total forces
>>> :FGL003: 3.ATOM 0.0 0.0
>>> 0.68700 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.the

[Wien] Problem with geometry minimzation

2010-11-02 Thread Laurence Marks

Te, R0 is too small.

2010/11/2 Saeed Bahramy :
>
> Ok. From this you can clearly see that E-tot and FGL does not fit together.
>
> Smaller forces give less negative E-tot. (At least if forces on other atoms
> do not destroy this simple logic) and since PORT minimizes E-tot, it
> finishes,
> although it has non-zero forces.
>
> Well, for those steps the total forces on other atoms are large and that's
> the reason why E-tot is less negative. For example in the second step, the
> total forces on all atoms are as follows:
> ?? ? ? :FGL001: ? 1.ATOM ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> -16.04200 total forces
> ?? ? ? :FGL002: ? 2.ATOM ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> ?41.64200 total forces
> ?? ? ? :FGL003: ? 3.ATOM ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> ?10.71000 total forces
> and accordingly in this steps :ENE is the highest.
>
> 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,
>
> This does not say anything. Is R0 ok ? RMTs set properly ?
>
> R0=0.0001 and RMT=2.5 (for all three atoms). Once again, there is no
> touching between the MT's
>
> I do remove histories (*broyd* and *tmpM files). Below, you can find the
> summary of (one of) my min_lapw calculation:
>
> Is it always like this, or other runs are different ?
>
> I always remove the histories before restarting min_lapw with a new
> case.inM
>
>
> If yes, the problem must be somewhere else and again, without testing
> myself,
> I cannot give more than the "standard hints", although the problem may stem
> from something completely different ( Are you using the latest WIEN2k
> version
> and have followed all bug-fixes discussed on the mailing list ?)
>
> My current version of WIEN2K is 10.
> Anyway, using this version of WIEN2K, I have been able to do geometry
> optimization for other systems without any problem.
>
> 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?
>
> --
>
> ?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.

[Wien] Problem with geometry minimzation

2010-11-02 Thread Laurence Marks

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  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 ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> ?32.48700 total forces
> ? ? ? :FGL001: ? 1.ATOM ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> -16.04200 total forces
> ? ? ? :FGL001: ? 1.ATOM ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> ?23.58600 total forces
> ? ? ? :FGL001: ? 1.ATOM ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> ?28.77500 total forces
> ? ? ? :FGL001: ? 1.ATOM ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> ?30.82700 total forces
> ? ? ? :FGL001: ? 1.ATOM ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> ?32.11200 total forces
> ? ? ? :FGL001: ? 1.ATOM ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> ?32.68000 total forces
> ? ? ? :FGL001: ? 1.ATOM ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> ?32.56100 total forces
> ? ? ? :FGL001: ? 1.ATOM ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> ?32.52100 total forces
> ? ? ? :FGL001: ? 1.ATOM ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> ?32.48000 total forces
> ? ? ? :FGL001: ? 1.ATOM ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> ?32.48700 total forces
> ? ? ? :FGL001: ? 1.ATOM ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> ?32.48100 total forces
> ? ? ? :FGL001: ? 1.ATOM ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> ?32.47900 total forces
> ? ? ? :FGL001: ? 1.ATOM ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> ?32.48200 total forces
> ? ? ? :FGL001: ? 1.ATOM ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> ?32.48200 total forces
> ? ? ? :FGL001: ? 1.ATOM ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> ?32.48300 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 =
> ? ?-115360.0162
> ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?: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 = 0.7 0.3 0.63941 ?MULTIPLICITY
> = 2 ?ZZ= 52.000 ?Te1
> ? ? ? ? :POS001: ATOM ? -1 POSITION = 0.7 0.3 0.64764 ?MULTIPLICITY
> = 2 ?ZZ= 52.000 ?Te1
> ? ? ? ? :POS001: ATOM ? -1 POSITION = 0.7 0.3 0.64148 ?MULTIPLICITY
> = 2 ?ZZ= 52.000 ?Te1
> ? ? ? ? :POS001: ATOM ? -1 POSITION = 0.7 0.3 0.64027 ?MULTIPLICITY
> = 2 ?ZZ= 52.000 ?Te1
> ? ? ? ? :POS001: ATOM ? -1 POSITION = 0.7 0.3 0.63979 ?MULTIPLICITY
> = 2 ?ZZ= 52.000 ?Te1
> ? ? ? ? :POS001: ATOM ? -1 POSITION = 0.7 0.3 0.63958 ?MULTIPLICITY
> = 2 ?ZZ= 52.000 ?Te1
> ? ? ? ? :POS001: ATOM ? -1 POSITION = 0.7 0.3 0.63949 ?MULTIPLICITY
> = 2 ?ZZ= 52.000 ?Te1
> ? ? ? ? :POS001: ATOM ? -1 POSITION = 0.7 0.3 0.63945 ?MULTIPLICITY
> = 2 ?ZZ= 52.000 ?Te1
> ? ? ? ? :POS001: ATOM ? -1 POSITION = 0.7 0.3 0.63943 ?MULTIPLICITY
> = 2 ?ZZ= 52.000 ?Te1
> ? ? ? ? :POS001: ATOM ? -1 POSITION = 0.7 0.3 0.63942 ?MULTIPLICITY
> = 2 ?ZZ= 52.000 ?Te1
> ? ? ? ? :POS001: ATOM ?

[Wien] Problem with geometry minimzation

2010-11-02 Thread Laurence Marks

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  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 ? 0.10
> ? ? ? ? ? ? ? ? ? *
> ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? * 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 ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> ?32.47800 total forces
> ? ? ? :FGL002: ? 2.ATOM ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> ?-0.09400 total forces
> ? ? ? :FGL003: ? 3.ATOM ? ? ? ? ? ? ? ? 0.0 ? ? 0.0
> 0.68700 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

[Wien] Problem with geometry minimzation

[Wien] Problem with geometry minimzation

[Wien] Problem with geometry minimzation

[Wien] Problem with geometry minimzation

[Wien] Problem with geometry minimzation

[Wien] Problem with geometry minimzation

[Wien] Problem with geometry minimzation

[Wien] Problem with geometry minimzation

[Wien] Problem with geometry minimzation

[Wien] Problem with geometry minimzation

[Wien] Problem with geometry minimzation

[Wien] Problem with geometry minimzation

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