subject:"Re\: \[Wien\] \[Warning message\: Sum of forces not small, possible numerical issues\]"

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

2018-04-18 Thread Dr. K. C. Bhamu

Dear Prof. Marks and Peter,

Sorry for the delay in reply.

I followed your suggestions and did a simple scf.

Now I see forces are less than 5mRyd/au or negative on most of the atoms
except on three "H" atom in CH3NH3PbI3 structure where I am getting ~12
mRyd/au.

 I am mentioning :. FOR013 for atom number 13 along with fcheck

[bhamu@bhamu-pmc]$grep :FGL013 *.scf
:FOR013:  13.ATOM169.039-30.643-61.735
-154.351 partial forces
:FOR013:  13.ATOM159.798-28.662-58.657
-145.853 partial forces
:FOR013:  13.ATOM138.173-23.942-51.530
-125.949 partial forces
:FOR013:  13.ATOM 44.735 -6.229-18.200
-40.388 partial forces
:FOR013:  13.ATOM 84.208 15.271 30.149
77.128 partial forces
:FOR013:  13.ATOM 99.047 16.328 36.983
90.421 partial forces
:FOR013:  13.ATOM 85.965 13.872 32.473
78.378 partial forces
:FOR013:  13.ATOM 54.272  8.865 20.913
49.290 partial forces
:FOR013:  13.ATOM 34.760  5.776 13.677
31.429 partial forces
:FOR013:  13.ATOM 23.617  4.046  9.520
21.231 partial forces
:FOR013:  13.ATOM 16.518  2.821  6.948
14.718 partial forces
:FOR013:  13.ATOM 24.506  3.900  9.821
22.110 partial forces
:FOR013:  13.ATOM  13.442215   2.158986   5.152247  *12.226458
total forces*

[bhamu@bhamu-pmc]$grep :FCHECK *.scf
:FCHECK:   Sum of forces 13.692019325-3.440247228
-23.934499318
[bhamu@bhamu-pmc]$


So, I have some further queries:

(1) I should not to force minimization (MSR1a/ -min/min_lapw) and only -fc
2 may be okay with proper convergence parameters. Please correct me if I am
wrong.

(2) As I am using TEMPS so I am not able to grep :GAP.  How to grep :GAP?

(3) I tested some scfs for the present case and scf with -fc xx -it
switches is faster (in my case speed is double) than simple scf (-ec xx -cc
yy). Why?

(4) May I just set the proper convergence parameters in scf dir already
having conversed structure with crude convergence parameters (ec 0.1 -cc
0.1 -fc 10 -it) and start scf?


Kind regards

Bhamu







On Fri, Apr 6, 2018 at 6:58 PM, Laurence Marks 
wrote:

> My opinion.
>
> Use *TEMPS* not *TEMP*. It won't matter much but I consider it more
> rigorous. I normally use TEMPS  0.0018 which is room temperature. (I have
> rarely seen large values help, I think that is a relic of old mixers.)
>
> :FCHECK can be positive or negative, that does not matter. It should
> become small as the forces and charge density converges. (Of course using a
> centro-symmetric structure is better if possible.)
>
> On Fri, Apr 6, 2018 at 8:18 AM, Dr. K. C. Bhamu 
> wrote:
>
>>
>> Thanks Prof. Peter,
>>
>> There are some more queries.
>>
>> For the present system, ~3-3.5 is best-reported rmt.  Prof. Oleg reported
>> 3.5 in his Sci. Rep. paper while in one of my earlier case I used 3 which
>> was fine to me. So I kept rmt 3 in the present case.
>>
>> Yes, I  am using 16 core here.
>>
>> The strategy told by Prof. Lawrence is similar to yours. So definitely, I
>> will run a crude convergence before structure optimization (after getting
>> the final conclusion from present scf).
>>
>> What should I do if :FCHECK are negative? can it be or I should worry? I
>> see :FCHECK is oscillating (see below).
>>
>>  In all test case of the present calculation, should increase LVNS from 4
>> to 6 in case.in1(c)? or in final. I never tested it so do not know how it
>> will affect the calculation.
>>
>>
>>
>> *Can I use TEMP 0.002 instead of TETRA? *
>> If I am not wrong, them in case of MSR1a the :FOR will work after final
>> scf!
>>
>>
>> :FCHECK:   Sum of forces-69.94062752074.707201466
>> 256.655266254
>> :FCHECK:   Sum of forces-64.56032957473.360823345
>> 231.480485436
>> :FCHECK:   Sum of forces-48.03417516665.104093472
>> 166.986223927
>> :FCHECK:   Sum of forces-35.06469516459.878383059
>> 106.378782186
>> :FCHECK:   Sum of forces  1.65894838144.163592598
>> -28.823131541
>> :FCHECK:   Sum of forces -1.71590062354.670180112
>> -38.208248369
>> :FCHECK:   Sum of forces-44.59962824284.665399276
>> 80.309287437
>> :FCHECK:   Sum of forces   -104.389046420   114.231138278
>> 298.688183293
>> :FCHECK:   Sum of forces   -146.872184802   138.002715039
>> 506.089724144
>> :FCHECK:   Sum of forces   -139.929513824   116.740866115
>> 514.542253158
>> :FCHECK:   Sum of forces-44.45895700153.512685999
>> 90.795768329
>> :FCHECK:   Sum of forces-21.34654090853.389897235
>> -190.728160314
>> :FCHECK:   Sum of forces-62.24145433785.443479855
>> -99.767209873
>> :FCHECK:   Sum of forces-33.31540895460.975140246
>> 18.014683106
>> :FCHECK:   Sum of forces

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

2018-04-06 Thread Laurence Marks

My opinion.

Use *TEMPS* not *TEMP*. It won't matter much but I consider it more
rigorous. I normally use TEMPS  0.0018 which is room temperature. (I have
rarely seen large values help, I think that is a relic of old mixers.)

:FCHECK can be positive or negative, that does not matter. It should become
small as the forces and charge density converges. (Of course using a
centro-symmetric structure is better if possible.)

On Fri, Apr 6, 2018 at 8:18 AM, Dr. K. C. Bhamu  wrote:

>
> Thanks Prof. Peter,
>
> There are some more queries.
>
> For the present system, ~3-3.5 is best-reported rmt.  Prof. Oleg reported
> 3.5 in his Sci. Rep. paper while in one of my earlier case I used 3 which
> was fine to me. So I kept rmt 3 in the present case.
>
> Yes, I  am using 16 core here.
>
> The strategy told by Prof. Lawrence is similar to yours. So definitely, I
> will run a crude convergence before structure optimization (after getting
> the final conclusion from present scf).
>
> What should I do if :FCHECK are negative? can it be or I should worry? I
> see :FCHECK is oscillating (see below).
>
>  In all test case of the present calculation, should increase LVNS from 4
> to 6 in case.in1(c)? or in final. I never tested it so do not know how it
> will affect the calculation.
>
>
>
> *Can I use TEMP 0.002 instead of TETRA? *
> If I am not wrong, them in case of MSR1a the :FOR will work after final
> scf!
>
>
> :FCHECK:   Sum of forces-69.94062752074.707201466
> 256.655266254
> :FCHECK:   Sum of forces-64.56032957473.360823345
> 231.480485436
> :FCHECK:   Sum of forces-48.03417516665.104093472
> 166.986223927
> :FCHECK:   Sum of forces-35.06469516459.878383059
> 106.378782186
> :FCHECK:   Sum of forces  1.65894838144.163592598
> -28.823131541
> :FCHECK:   Sum of forces -1.71590062354.670180112
> -38.208248369
> :FCHECK:   Sum of forces-44.59962824284.665399276
> 80.309287437
> :FCHECK:   Sum of forces   -104.389046420   114.231138278
> 298.688183293
> :FCHECK:   Sum of forces   -146.872184802   138.002715039
> 506.089724144
> :FCHECK:   Sum of forces   -139.929513824   116.740866115
> 514.542253158
> :FCHECK:   Sum of forces-44.45895700153.512685999
> 90.795768329
> :FCHECK:   Sum of forces-21.34654090853.389897235
> -190.728160314
> :FCHECK:   Sum of forces-62.24145433785.443479855
> -99.767209873
> :FCHECK:   Sum of forces-33.31540895460.975140246
> 18.014683106
> :FCHECK:   Sum of forces 22.819602947   -13.223462643
> 257.628716681
> :FCHECK:   Sum of forces-30.71495809240.048468655
> 258.360331510
>
>
>
> regards
>
> Bhamu
>
> On Fri, Apr 6, 2018 at 5:01 PM, Peter Blaha 
> wrote:
>
>> To be efficient you should:
>>
>> Start with an RKmax 0f 2.5 or 3.75 instead of 3 (check later)
>>
>> Reduce k-points to 2x2x1 (check later).
>>
>> run -it -p  -fc 10   # crude convergence before structure optimization !
>>  # -p because you want to use the 16 cores. You have
>> to define a suitable .machines file ! Are you sure you are using more than
>> 1 core right now ???
>>
>> Once this is converged, check forces (are they so big that you need to
>> relax ? and :FCHECK. If :FCHECK is still large at the end, probalby your
>> spheres are not ok. And in addition you should increase LVNS from 4 to 6 in
>> case.in1(c).
>>
>> save, and only then start a run -p -it -min
>>
>>
>> On 04/06/2018 12:49 PM, Dr. K. C. Bhamu wrote:
>>
>>>   Thank you Prof. Lyudmila for the inlined reply.
>>>
>>> I shall mention the optimization process: I am using  run_lapw
>>>  -it -min to relax the structure with TETRA (default), rmt 3,
>>> kpt 50 (4x4x2), PBE. Organometallic system (Hybrideperovskite).
>>>
>>> I am not sure whether my scf is going well or not because I do not see
>>> any such message.
>>> My main concern is about too much time (~40 minutes on 16 core) for one
>>> scf cycle and this warning.
>>>
>>>
>>> Could you please have a look at my further queries:
>>>
>>>
>>> 06.04.2018 10:09, Dr. K. C. Bhamu wrote:
>>>
>>> :WARN
>>> :WARNING Sum of forces not small, possible numerical issues
>>>
>>> I'd look attentively around this place in the scf.
>>>
>>>
>>>
>>> I do not find anything in scf with this statment or part of this
>>> statment. Also, as per my excersie, nothing is mentioned in mailing list
>>> for such warnings.
>>>
>>>
>>>
>>> below is constructive output from six scf cycles:
>>>
>>> All looks good, though I do not know what is :ADIST. Something
>>> connected with MSR1a option.
>>>
>>> :ADIST   Largest Distance  1.71E+02 mau for atom  18
>>> :ADIST   Largest Distance  1.67E+02 mau for atom  32
>>> :ADIST   Largest Distance  1.20E+02 mau for atom  32
>>> :ADIST   Largest Distance  5.87E+01 mau for atom  32
>>>
>>>
>>> :ADIST

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

2018-04-06 Thread Dr. K. C. Bhamu

Thanks Prof. Peter,

There are some more queries.

For the present system, ~3-3.5 is best-reported rmt.  Prof. Oleg reported
3.5 in his Sci. Rep. paper while in one of my earlier case I used 3 which
was fine to me. So I kept rmt 3 in the present case.

Yes, I  am using 16 core here.

The strategy told by Prof. Lawrence is similar to yours. So definitely, I
will run a crude convergence before structure optimization (after getting
the final conclusion from present scf).

What should I do if :FCHECK are negative? can it be or I should worry? I
see :FCHECK is oscillating (see below).

 In all test case of the present calculation, should increase LVNS from 4
to 6 in case.in1(c)? or in final. I never tested it so do not know how it
will affect the calculation.



*Can I use TEMP 0.002 instead of TETRA?*
If I am not wrong, them in case of MSR1a the :FOR will work after final scf!


:FCHECK:   Sum of forces-69.94062752074.707201466
256.655266254
:FCHECK:   Sum of forces-64.56032957473.360823345
231.480485436
:FCHECK:   Sum of forces-48.03417516665.104093472
166.986223927
:FCHECK:   Sum of forces-35.06469516459.878383059
106.378782186
:FCHECK:   Sum of forces  1.65894838144.163592598
-28.823131541
:FCHECK:   Sum of forces -1.71590062354.670180112
-38.208248369
:FCHECK:   Sum of forces-44.59962824284.665399276
80.309287437
:FCHECK:   Sum of forces   -104.389046420   114.231138278
298.688183293
:FCHECK:   Sum of forces   -146.872184802   138.002715039
506.089724144
:FCHECK:   Sum of forces   -139.929513824   116.740866115
514.542253158
:FCHECK:   Sum of forces-44.45895700153.512685999
90.795768329
:FCHECK:   Sum of forces-21.34654090853.389897235
-190.728160314
:FCHECK:   Sum of forces-62.24145433785.443479855
-99.767209873
:FCHECK:   Sum of forces-33.31540895460.975140246
18.014683106
:FCHECK:   Sum of forces 22.819602947   -13.223462643
257.628716681
:FCHECK:   Sum of forces-30.71495809240.048468655
258.360331510



regards

Bhamu

On Fri, Apr 6, 2018 at 5:01 PM, Peter Blaha 
wrote:

> To be efficient you should:
>
> Start with an RKmax 0f 2.5 or 3.75 instead of 3 (check later)
>
> Reduce k-points to 2x2x1 (check later).
>
> run -it -p  -fc 10   # crude convergence before structure optimization !
>  # -p because you want to use the 16 cores. You have
> to define a suitable .machines file ! Are you sure you are using more than
> 1 core right now ???
>
> Once this is converged, check forces (are they so big that you need to
> relax ? and :FCHECK. If :FCHECK is still large at the end, probalby your
> spheres are not ok. And in addition you should increase LVNS from 4 to 6 in
> case.in1(c).
>
> save, and only then start a run -p -it -min
>
>
> On 04/06/2018 12:49 PM, Dr. K. C. Bhamu wrote:
>
>>   Thank you Prof. Lyudmila for the inlined reply.
>>
>> I shall mention the optimization process: I am using  run_lapw
>>  -it -min to relax the structure with TETRA (default), rmt 3,
>> kpt 50 (4x4x2), PBE. Organometallic system (Hybrideperovskite).
>>
>> I am not sure whether my scf is going well or not because I do not see
>> any such message.
>> My main concern is about too much time (~40 minutes on 16 core) for one
>> scf cycle and this warning.
>>
>>
>> Could you please have a look at my further queries:
>>
>>
>> 06.04.2018 10:09, Dr. K. C. Bhamu wrote:
>>
>> :WARN
>> :WARNING Sum of forces not small, possible numerical issues
>>
>> I'd look attentively around this place in the scf.
>>
>>
>>
>> I do not find anything in scf with this statment or part of this
>> statment. Also, as per my excersie, nothing is mentioned in mailing list
>> for such warnings.
>>
>>
>>
>> below is constructive output from six scf cycles:
>>
>> All looks good, though I do not know what is :ADIST. Something
>> connected with MSR1a option.
>>
>> :ADIST   Largest Distance  1.71E+02 mau for atom  18
>> :ADIST   Largest Distance  1.67E+02 mau for atom  32
>> :ADIST   Largest Distance  1.20E+02 mau for atom  32
>> :ADIST   Largest Distance  5.87E+01 mau for atom  32
>>
>>
>> :ADIST represents the distance between atoms (Pg number 212 UG). Atom 18
>> and 32 are H.  in the 12th Cycle :FGL is positive for both and is around
>> ~40mRyd/au.
>>
>>
>> Too large forces appear and movement of the atoms becomes too large.
>>
>>  TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
>> :FGL018:  18.ATOM  -228.797027515  -110.869626478
>>
>>
>> I think that mixer is very clever program, so this possibility is
>> taken into account, and it wiil correctly treat this data.
>>
>>
>> results from :FGL and hence from :FCHECK is varying. In first cycle the
>> total forces from :FCHECK was very small and in the 8th Cycle total

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

2018-04-06 Thread Laurence Marks

I suggest -ec 0.1 -fc 10 -cc 0.1 similar to what Peter sent.

N.B., I believe he had a typo, and meant

"Start with an RKmax 0f 2.5 or 2.75 instead of 3 (check later)"

On Fri, Apr 6, 2018 at 8:01 AM, Dr. K. C. Bhamu  wrote:

>
> Okay, I will give a try to this approach also.
>
>  -ec 0.001 and -fc 5 is enough for the first scf run the MSR1?
>
> regards
> Bhamu
>
>
> On Fri, Apr 6, 2018 at 4:55 PM, Laurence Marks 
> wrote:
>
>> It is more common to somewhat converge using MSR1 first, e.g. -cc 0.1,
>> before switching to MSR1a. However, I don't see and clear indication that
>> something is wrong in your output. A large value of :FCHECK is not unusual
>> in the early stages.
>>
>> _
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> www.numis.northwestern.edu
>>
>> On Fri, Apr 6, 2018, 5:49 AM Dr. K. C. Bhamu  wrote:
>>
>>>  Thank you Prof. Lyudmila for the inlined reply.
>>>
>>> I shall mention the optimization process: I am using  run_lapw
>>>  -it -min to relax the structure with TETRA (default), rmt 3,
>>> kpt 50 (4x4x2), PBE. Organometallic system (Hybrideperovskite).
>>>
>>> I am not sure whether my scf is going well or not because I do not see
>>> any such message.
>>> My main concern is about too much time (~40 minutes on 16 core) for one
>>> scf cycle and this warning.
>>>
>>>
>>> Could you please have a look at my further queries:
>>>
>>>
>>> 06.04.2018 10:09, Dr. K. C. Bhamu wrote:
>>>
 :WARN
> :WARNING Sum of forces not small, possible numerical issues
>
 I'd look attentively around this place in the scf.

>>>
>>>
>>> I do not find anything in scf with this statment or part of this
>>> statment. Also, as per my excersie, nothing is mentioned in mailing list
>>> for such warnings.
>>>
>>>
>>>

 below is constructive output from six scf cycles:
>
 All looks good, though I do not know what is :ADIST. Something
 connected with MSR1a option.

> :ADIST   Largest Distance  1.71E+02 mau for atom  18
> :ADIST   Largest Distance  1.67E+02 mau for atom  32
> :ADIST   Largest Distance  1.20E+02 mau for atom  32
> :ADIST   Largest Distance  5.87E+01 mau for atom  32
>

>>> :ADIST represents the distance between atoms (Pg number 212 UG). Atom 18
>>> and 32 are H.  in the 12th Cycle :FGL is positive for both and is around
>>> ~40mRyd/au.
>>>
>>>

 Too large forces appear and movement of the atoms becomes too large.

> TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
> :FGL018:  18.ATOM  -228.797027515  -110.869626478
>

 I think that mixer is very clever program, so this possibility is taken
 into account, and it wiil correctly treat this data.

>>>
>>> results from :FGL and hence from :FCHECK is varying. In first cycle the
>>> total forces from :FCHECK was very small and in the 8th Cycle total forces
>>> are too high. The average totla force on each atom is
>>>
>>>
>>> results from FCHECk and FR are below (in 12th scf cycle):
>>> FCHECK *.scf
>>>
>>> > :FCHECK:   Sum of forces-69.94062752074.707201466
>>> 256.655266254
>>> > :FCHECK:   Sum of forces-64.56032957473.360823345
>>> 231.480485436
>>> > :FCHECK:   Sum of forces-48.03417516665.104093472
>>> 166.986223927
>>> > :FCHECK:   Sum of forces-35.06469516459.878383059
>>> 106.378782186
>>> > :FCHECK:   Sum of forces  1.65894838144.163592598
>>> -28.823131541
>>> > :FCHECK:   Sum of forces -1.71590062354.670180112
>>> -38.208248369
>>> > :FCHECK:   Sum of forces-44.59962824284.665399276
>>>  80.309287437
>>> > :FCHECK:   Sum of forces   -104.389046420   114.231138278
>>> 298.688183293
>>> > :FCHECK:   Sum of forces   -146.872184802   138.002715039
>>> 506.089724144
>>> > :FCHECK:   Sum of forces   -139.929513824   116.740866115
>>> 514.542253158
>>> > :FCHECK:   Sum of forces-44.45895700153.512685999
>>>  90.795768329
>>> > :FCHECK:   Sum of forces-21.34654090853.389897235
>>>  -190.728160314
>>>
>>>
>>> :FR *.scf
>>>
>>> > :FRMSA: (mRyd/au) 684.75( 18)  482.59 RMS (au) 2.11E-03 MAX 3.34E-03
>>> :F-cond.(mRyd/au)2.00 F
>>> > :FRMSA: (mRyd/au) 666.97( 18)  473.06 RMS (au) 6.32E-03 MAX 1.00E-02
>>> :F-cond.(mRyd/au)2.00 F
>>> > :FRMSA: (mRyd/au) 620.05( 18)  446.96 RMS (au) 7.70E-03 MAX 1.22E-02
>>> :F-cond.(mRyd/au)2.00 F
>>> > :FRMSA: (mRyd/au) 564.83( 18)  415.40 RMS (au) 2.26E-02 MAX 3.60E-02
>>> :F-cond.(mRyd/au)2.00 F
>>> > :FRMSA: (mRyd/au) 410.77( 18)  314.76 RMS (au) 3.10E-02 MAX 5.00E-02
>>> :F-cond.(mRyd/au)2.00 F
>>> > :FRMSA: (mRyd/au) 228.80( 18)  169.19 RMS (au) 3.10E-02 MAX 5.00E-02
>>> :F-cond.(mRyd/au)2.00 F
>>> > :FRMSA: (mRyd/au)  65.91( 17)   47.66 RMS (au) 1.16E-02 MAX 2.21E-02
>>>

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

2018-04-06 Thread Dr. K. C. Bhamu

Okay, I will give a try to this approach also.

 -ec 0.001 and -fc 5 is enough for the first scf run the MSR1?

regards
Bhamu


On Fri, Apr 6, 2018 at 4:55 PM, Laurence Marks 
wrote:

> It is more common to somewhat converge using MSR1 first, e.g. -cc 0.1,
> before switching to MSR1a. However, I don't see and clear indication that
> something is wrong in your output. A large value of :FCHECK is not unusual
> in the early stages.
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Fri, Apr 6, 2018, 5:49 AM Dr. K. C. Bhamu  wrote:
>
>>  Thank you Prof. Lyudmila for the inlined reply.
>>
>> I shall mention the optimization process: I am using  run_lapw
>>  -it -min to relax the structure with TETRA (default), rmt 3,
>> kpt 50 (4x4x2), PBE. Organometallic system (Hybrideperovskite).
>>
>> I am not sure whether my scf is going well or not because I do not see
>> any such message.
>> My main concern is about too much time (~40 minutes on 16 core) for one
>> scf cycle and this warning.
>>
>>
>> Could you please have a look at my further queries:
>>
>>
>> 06.04.2018 10:09, Dr. K. C. Bhamu wrote:
>>
>>> :WARN
 :WARNING Sum of forces not small, possible numerical issues

>>> I'd look attentively around this place in the scf.
>>>
>>
>>
>> I do not find anything in scf with this statment or part of this
>> statment. Also, as per my excersie, nothing is mentioned in mailing list
>> for such warnings.
>>
>>
>>
>>>
>>> below is constructive output from six scf cycles:

>>> All looks good, though I do not know what is :ADIST. Something connected
>>> with MSR1a option.
>>>
 :ADIST   Largest Distance  1.71E+02 mau for atom  18
 :ADIST   Largest Distance  1.67E+02 mau for atom  32
 :ADIST   Largest Distance  1.20E+02 mau for atom  32
 :ADIST   Largest Distance  5.87E+01 mau for atom  32

>>>
>> :ADIST represents the distance between atoms (Pg number 212 UG). Atom 18
>> and 32 are H.  in the 12th Cycle :FGL is positive for both and is around
>> ~40mRyd/au.
>>
>>
>>>
>>> Too large forces appear and movement of the atoms becomes too large.
>>>
 TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
 :FGL018:  18.ATOM  -228.797027515  -110.869626478

>>>
>>> I think that mixer is very clever program, so this possibility is taken
>>> into account, and it wiil correctly treat this data.
>>>
>>
>> results from :FGL and hence from :FCHECK is varying. In first cycle the
>> total forces from :FCHECK was very small and in the 8th Cycle total forces
>> are too high. The average totla force on each atom is
>>
>>
>> results from FCHECk and FR are below (in 12th scf cycle):
>> FCHECK *.scf
>>
>> > :FCHECK:   Sum of forces-69.94062752074.707201466
>> 256.655266254
>> > :FCHECK:   Sum of forces-64.56032957473.360823345
>> 231.480485436
>> > :FCHECK:   Sum of forces-48.03417516665.104093472
>> 166.986223927
>> > :FCHECK:   Sum of forces-35.06469516459.878383059
>> 106.378782186
>> > :FCHECK:   Sum of forces  1.65894838144.163592598
>> -28.823131541
>> > :FCHECK:   Sum of forces -1.71590062354.670180112
>> -38.208248369
>> > :FCHECK:   Sum of forces-44.59962824284.665399276
>>  80.309287437
>> > :FCHECK:   Sum of forces   -104.389046420   114.231138278
>> 298.688183293
>> > :FCHECK:   Sum of forces   -146.872184802   138.002715039
>> 506.089724144
>> > :FCHECK:   Sum of forces   -139.929513824   116.740866115
>> 514.542253158
>> > :FCHECK:   Sum of forces-44.45895700153.512685999
>>  90.795768329
>> > :FCHECK:   Sum of forces-21.34654090853.389897235
>>  -190.728160314
>>
>>
>> :FR *.scf
>>
>> > :FRMSA: (mRyd/au) 684.75( 18)  482.59 RMS (au) 2.11E-03 MAX 3.34E-03
>> :F-cond.(mRyd/au)2.00 F
>> > :FRMSA: (mRyd/au) 666.97( 18)  473.06 RMS (au) 6.32E-03 MAX 1.00E-02
>> :F-cond.(mRyd/au)2.00 F
>> > :FRMSA: (mRyd/au) 620.05( 18)  446.96 RMS (au) 7.70E-03 MAX 1.22E-02
>> :F-cond.(mRyd/au)2.00 F
>> > :FRMSA: (mRyd/au) 564.83( 18)  415.40 RMS (au) 2.26E-02 MAX 3.60E-02
>> :F-cond.(mRyd/au)2.00 F
>> > :FRMSA: (mRyd/au) 410.77( 18)  314.76 RMS (au) 3.10E-02 MAX 5.00E-02
>> :F-cond.(mRyd/au)2.00 F
>> > :FRMSA: (mRyd/au) 228.80( 18)  169.19 RMS (au) 3.10E-02 MAX 5.00E-02
>> :F-cond.(mRyd/au)2.00 F
>> > :FRMSA: (mRyd/au)  65.91( 17)   47.66 RMS (au) 1.16E-02 MAX 2.21E-02
>> :F-cond.(mRyd/au)2.00 F
>> > :FRMSA: (mRyd/au)  57.84(  9)   41.34 RMS (au) 9.47E-03 MAX 1.98E-02
>> :F-cond.(mRyd/au)2.00 F
>> > :FRMSA: (mRyd/au)  76.92( 35)   55.05 RMS (au) 7.92E-03 MAX 2.08E-02
>> :F-cond.(mRyd/au)2.00 F
>> > :FRMSA: (mRyd/au)  68.91( 21)   60.53 RMS (au) 8.58E-03 MAX 1.53E-02
>> :F-cond.(mRyd/au)2.00 F
>> > :FRMSA: (mRyd/au)  59.32( 25)   53.55

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

2018-04-06 Thread Peter Blaha

To be efficient you should:

Start with an RKmax 0f 2.5 or 3.75 instead of 3 (check later)

Reduce k-points to 2x2x1 (check later).

run -it -p  -fc 10   # crude convergence before structure optimization !
 # -p because you want to use the 16 cores. You 
have to define a suitable .machines file ! Are you sure you are using 
more than 1 core right now ???

Once this is converged, check forces (are they so big that you need to 
relax ? and :FCHECK. If :FCHECK is still large at the end, probalby your 
spheres are not ok. And in addition you should increase LVNS from 4 to 6 
in case.in1(c).

save, and only then start a run -p -it -min

On 04/06/2018 12:49 PM, Dr. K. C. Bhamu wrote:

  Thank you Prof. Lyudmila for the inlined reply.

I shall mention the optimization process: I am using  run_lapw 
 -it -min to relax the structure with TETRA (default), rmt 
3, kpt 50 (4x4x2), PBE. Organometallic system (Hybrideperovskite).

I am not sure whether my scf is going well or not because I do not see 
any such message.
My main concern is about too much time (~40 minutes on 16 core) for one 
scf cycle and this warning.

Could you please have a look at my further queries:

06.04.2018 10:09, Dr. K. C. Bhamu wrote:

:WARN
:WARNING Sum of forces not small, possible numerical issues

I'd look attentively around this place in the scf.

I do not find anything in scf with this statment or part of this 
statment. Also, as per my excersie, nothing is mentioned in mailing list 
for such warnings.

below is constructive output from six scf cycles:

All looks good, though I do not know what is :ADIST. Something
connected with MSR1a option.

:ADIST   Largest Distance  1.71E+02 mau for atom  18
:ADIST   Largest Distance  1.67E+02 mau for atom  32
:ADIST   Largest Distance  1.20E+02 mau for atom  32
:ADIST   Largest Distance  5.87E+01 mau for atom  32

:ADIST represents the distance between atoms (Pg number 212 UG). Atom 18 
and 32 are H.  in the 12th Cycle :FGL is positive for both and is around 
~40mRyd/au.

Too large forces appear and movement of the atoms becomes too large.

     TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
:FGL018:  18.ATOM  -228.797027515  -110.869626478

I think that mixer is very clever program, so this possibility is
taken into account, and it wiil correctly treat this data.

results from :FGL and hence from :FCHECK is varying. In first cycle the 
total forces from :FCHECK was very small and in the 8th Cycle total 
forces are too high. The average totla force on each atom is

results from FCHECk and FR are below (in 12th scf cycle):  
FCHECK *.scf
 > :FCHECK:   Sum of forces        -69.940627520    74.707201466   
256.655266254
 > :FCHECK:   Sum of forces        -64.560329574    73.360823345   
231.480485436
 > :FCHECK:   Sum of forces        -48.034175166    65.104093472   
166.986223927
 > :FCHECK:   Sum of forces        -35.064695164    59.878383059   
106.378782186
 > :FCHECK:   Sum of forces          1.658948381    44.163592598   
-28.823131541
 > :FCHECK:   Sum of forces         -1.715900623    54.670180112   
-38.208248369
 > :FCHECK:   Sum of forces        -44.599628242    84.665399276   
  80.309287437
 > :FCHECK:   Sum of forces       -104.389046420   114.231138278   
298.688183293
 > :FCHECK:   Sum of forces       -146.872184802   138.002715039   
506.089724144
 > :FCHECK:   Sum of forces       -139.929513824   116.740866115   
514.542253158
 > :FCHECK:   Sum of forces        -44.458957001    53.512685999   
  90.795768329
 > :FCHECK:   Sum of forces        -21.346540908    53.389897235 
  -190.728160314

:FR *.scf

 > :FRMSA: (mRyd/au) 684.75( 18)  482.59 RMS (au) 2.11E-03 MAX 3.34E-03 
:F-cond.(mRyd/au)    2.00 F
 > :FRMSA: (mRyd/au) 666.97( 18)  473.06 RMS (au) 6.32E-03 MAX 1.00E-02 
:F-cond.(mRyd/au)    2.00 F
 > :FRMSA: (mRyd/au) 620.05( 18)  446.96 RMS (au) 7.70E-03 MAX 1.22E-02 
:F-cond.(mRyd/au)    2.00 F
 > :FRMSA: (mRyd/au) 564.83( 18)  415.40 RMS (au) 2.26E-02 MAX 3.60E-02 
:F-cond.(mRyd/au)    2.00 F
 > :FRMSA: (mRyd/au) 410.77( 18)  314.76 RMS (au) 3.10E-02 MAX 5.00E-02 
:F-cond.(mRyd/au)    2.00 F
 > :FRMSA: (mRyd/au) 228.80( 18)  169.19 RMS (au) 3.10E-02 MAX 5.00E-02 
:F-cond.(mRyd/au)    2.00 F
 > :FRMSA: (mRyd/au)  65.91( 17)   47.66 RMS (au) 1.16E-02 MAX 2.21E-02 
:F-cond.(mRyd/au)    2.00 F
 > :FRMSA: (mRyd/au)  57.84(  9)   41.34 RMS (au) 9.47E-03 MAX 1.98E-02 
:F-cond.(mRyd/au)    2.00 F
 > :FRMSA: (mRyd/au)  76.92( 35)   55.05 RMS (au) 7.92E-03 MAX 2.08E-02 
:F-cond.(mRyd/au)    2.00 F
 > :FRMSA: (mRyd/au)  68.91( 21)   60.53 RMS (au) 8.58E-03 MAX 1.53E-02 
:F-cond.(mRyd/au)    2.00 F
 > :FRMSA: (mRyd/au)  59.32( 25)   53.55 RMS (au) 7.45E-03 MAX 1.32E-02 
:F-cond.(mRyd/au)    2.00 F
 > :FRMSA: (mRyd/au)  64.13( 13)   54.92 RMS (au) 6.46E-03 MAX 1.04E-02 
:F-cond.(mRyd/au)    2.00 F

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

2018-04-06 Thread Laurence Marks

It is more common to somewhat converge using MSR1 first, e.g. -cc 0.1,
before switching to MSR1a. However, I don't see and clear indication that
something is wrong in your output. A large value of :FCHECK is not unusual
in the early stages.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Fri, Apr 6, 2018, 5:49 AM Dr. K. C. Bhamu  wrote:

>  Thank you Prof. Lyudmila for the inlined reply.
>
> I shall mention the optimization process: I am using  run_lapw
>  -it -min to relax the structure with TETRA (default), rmt 3,
> kpt 50 (4x4x2), PBE. Organometallic system (Hybrideperovskite).
>
> I am not sure whether my scf is going well or not because I do not see any
> such message.
> My main concern is about too much time (~40 minutes on 16 core) for one
> scf cycle and this warning.
>
>
> Could you please have a look at my further queries:
>
>
> 06.04.2018 10:09, Dr. K. C. Bhamu wrote:
>
>> :WARN
>>> :WARNING Sum of forces not small, possible numerical issues
>>>
>> I'd look attentively around this place in the scf.
>>
>
>
> I do not find anything in scf with this statment or part of this statment.
> Also, as per my excersie, nothing is mentioned in mailing list for such
> warnings.
>
>
>
>>
>> below is constructive output from six scf cycles:
>>>
>> All looks good, though I do not know what is :ADIST. Something connected
>> with MSR1a option.
>>
>>> :ADIST   Largest Distance  1.71E+02 mau for atom  18
>>> :ADIST   Largest Distance  1.67E+02 mau for atom  32
>>> :ADIST   Largest Distance  1.20E+02 mau for atom  32
>>> :ADIST   Largest Distance  5.87E+01 mau for atom  32
>>>
>>
> :ADIST represents the distance between atoms (Pg number 212 UG). Atom 18
> and 32 are H.  in the 12th Cycle :FGL is positive for both and is around
> ~40mRyd/au.
>
>
>>
>> Too large forces appear and movement of the atoms becomes too large.
>>
>>> TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
>>> :FGL018:  18.ATOM  -228.797027515  -110.869626478
>>>
>>
>> I think that mixer is very clever program, so this possibility is taken
>> into account, and it wiil correctly treat this data.
>>
>
> results from :FGL and hence from :FCHECK is varying. In first cycle the
> total forces from :FCHECK was very small and in the 8th Cycle total forces
> are too high. The average totla force on each atom is
>
>
> results from FCHECk and FR are below (in 12th scf cycle):
> FCHECK *.scf
>
> > :FCHECK:   Sum of forces-69.94062752074.707201466
> 256.655266254
> > :FCHECK:   Sum of forces-64.56032957473.360823345
> 231.480485436
> > :FCHECK:   Sum of forces-48.03417516665.104093472
> 166.986223927
> > :FCHECK:   Sum of forces-35.06469516459.878383059
> 106.378782186
> > :FCHECK:   Sum of forces  1.65894838144.163592598
> -28.823131541
> > :FCHECK:   Sum of forces -1.71590062354.670180112
> -38.208248369
> > :FCHECK:   Sum of forces-44.59962824284.665399276
>  80.309287437
> > :FCHECK:   Sum of forces   -104.389046420   114.231138278
> 298.688183293
> > :FCHECK:   Sum of forces   -146.872184802   138.002715039
> 506.089724144
> > :FCHECK:   Sum of forces   -139.929513824   116.740866115
> 514.542253158
> > :FCHECK:   Sum of forces-44.45895700153.512685999
>  90.795768329
> > :FCHECK:   Sum of forces-21.34654090853.389897235
>  -190.728160314
>
>
> :FR *.scf
>
> > :FRMSA: (mRyd/au) 684.75( 18)  482.59 RMS (au) 2.11E-03 MAX 3.34E-03
> :F-cond.(mRyd/au)2.00 F
> > :FRMSA: (mRyd/au) 666.97( 18)  473.06 RMS (au) 6.32E-03 MAX 1.00E-02
> :F-cond.(mRyd/au)2.00 F
> > :FRMSA: (mRyd/au) 620.05( 18)  446.96 RMS (au) 7.70E-03 MAX 1.22E-02
> :F-cond.(mRyd/au)2.00 F
> > :FRMSA: (mRyd/au) 564.83( 18)  415.40 RMS (au) 2.26E-02 MAX 3.60E-02
> :F-cond.(mRyd/au)2.00 F
> > :FRMSA: (mRyd/au) 410.77( 18)  314.76 RMS (au) 3.10E-02 MAX 5.00E-02
> :F-cond.(mRyd/au)2.00 F
> > :FRMSA: (mRyd/au) 228.80( 18)  169.19 RMS (au) 3.10E-02 MAX 5.00E-02
> :F-cond.(mRyd/au)2.00 F
> > :FRMSA: (mRyd/au)  65.91( 17)   47.66 RMS (au) 1.16E-02 MAX 2.21E-02
> :F-cond.(mRyd/au)2.00 F
> > :FRMSA: (mRyd/au)  57.84(  9)   41.34 RMS (au) 9.47E-03 MAX 1.98E-02
> :F-cond.(mRyd/au)2.00 F
> > :FRMSA: (mRyd/au)  76.92( 35)   55.05 RMS (au) 7.92E-03 MAX 2.08E-02
> :F-cond.(mRyd/au)2.00 F
> > :FRMSA: (mRyd/au)  68.91( 21)   60.53 RMS (au) 8.58E-03 MAX 1.53E-02
> :F-cond.(mRyd/au)2.00 F
> > :FRMSA: (mRyd/au)  59.32( 25)   53.55 RMS (au) 7.45E-03 MAX 1.32E-02
> :F-cond.(mRyd/au)2.00 F
> > :FRMSA: (mRyd/au)  64.13( 13)   54.92 RMS (au) 6.46E-03 MAX 1.04E-02
> :F-cond.(mRyd/au)2.00 F
>
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Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

2018-04-06 Thread Dr. K. C. Bhamu

 Thank you Prof. Lyudmila for the inlined reply.

I shall mention the optimization process: I am using  run_lapw 
-it -min to relax the structure with TETRA (default), rmt 3, kpt 50
(4x4x2), PBE. Organometallic system (Hybrideperovskite).

I am not sure whether my scf is going well or not because I do not see any
such message.
My main concern is about too much time (~40 minutes on 16 core) for one scf
cycle and this warning.


Could you please have a look at my further queries:


06.04.2018 10:09, Dr. K. C. Bhamu wrote:

> :WARN
>> :WARNING Sum of forces not small, possible numerical issues
>>
> I'd look attentively around this place in the scf.
>


I do not find anything in scf with this statment or part of this statment.
Also, as per my excersie, nothing is mentioned in mailing list for such
warnings.



>
> below is constructive output from six scf cycles:
>>
> All looks good, though I do not know what is :ADIST. Something connected
> with MSR1a option.
>
>> :ADIST   Largest Distance  1.71E+02 mau for atom  18
>> :ADIST   Largest Distance  1.67E+02 mau for atom  32
>> :ADIST   Largest Distance  1.20E+02 mau for atom  32
>> :ADIST   Largest Distance  5.87E+01 mau for atom  32
>>
>
:ADIST represents the distance between atoms (Pg number 212 UG). Atom 18
and 32 are H.  in the 12th Cycle :FGL is positive for both and is around
~40mRyd/au.


>
> Too large forces appear and movement of the atoms becomes too large.
>
>> TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
>> :FGL018:  18.ATOM  -228.797027515  -110.869626478
>>
>
> I think that mixer is very clever program, so this possibility is taken
> into account, and it wiil correctly treat this data.
>

results from :FGL and hence from :FCHECK is varying. In first cycle the
total forces from :FCHECK was very small and in the 8th Cycle total forces
are too high. The average totla force on each atom is


results from FCHECk and FR are below (in 12th scf cycle):
FCHECK *.scf

> :FCHECK:   Sum of forces-69.94062752074.707201466
256.655266254
> :FCHECK:   Sum of forces-64.56032957473.360823345
231.480485436
> :FCHECK:   Sum of forces-48.03417516665.104093472
166.986223927
> :FCHECK:   Sum of forces-35.06469516459.878383059
106.378782186
> :FCHECK:   Sum of forces  1.65894838144.163592598
-28.823131541
> :FCHECK:   Sum of forces -1.71590062354.670180112
-38.208248369
> :FCHECK:   Sum of forces-44.59962824284.665399276
 80.309287437
> :FCHECK:   Sum of forces   -104.389046420   114.231138278
298.688183293
> :FCHECK:   Sum of forces   -146.872184802   138.002715039
506.089724144
> :FCHECK:   Sum of forces   -139.929513824   116.740866115
514.542253158
> :FCHECK:   Sum of forces-44.45895700153.512685999
 90.795768329
> :FCHECK:   Sum of forces-21.34654090853.389897235
 -190.728160314


:FR *.scf

> :FRMSA: (mRyd/au) 684.75( 18)  482.59 RMS (au) 2.11E-03 MAX 3.34E-03
:F-cond.(mRyd/au)2.00 F
> :FRMSA: (mRyd/au) 666.97( 18)  473.06 RMS (au) 6.32E-03 MAX 1.00E-02
:F-cond.(mRyd/au)2.00 F
> :FRMSA: (mRyd/au) 620.05( 18)  446.96 RMS (au) 7.70E-03 MAX 1.22E-02
:F-cond.(mRyd/au)2.00 F
> :FRMSA: (mRyd/au) 564.83( 18)  415.40 RMS (au) 2.26E-02 MAX 3.60E-02
:F-cond.(mRyd/au)2.00 F
> :FRMSA: (mRyd/au) 410.77( 18)  314.76 RMS (au) 3.10E-02 MAX 5.00E-02
:F-cond.(mRyd/au)2.00 F
> :FRMSA: (mRyd/au) 228.80( 18)  169.19 RMS (au) 3.10E-02 MAX 5.00E-02
:F-cond.(mRyd/au)2.00 F
> :FRMSA: (mRyd/au)  65.91( 17)   47.66 RMS (au) 1.16E-02 MAX 2.21E-02
:F-cond.(mRyd/au)2.00 F
> :FRMSA: (mRyd/au)  57.84(  9)   41.34 RMS (au) 9.47E-03 MAX 1.98E-02
:F-cond.(mRyd/au)2.00 F
> :FRMSA: (mRyd/au)  76.92( 35)   55.05 RMS (au) 7.92E-03 MAX 2.08E-02
:F-cond.(mRyd/au)2.00 F
> :FRMSA: (mRyd/au)  68.91( 21)   60.53 RMS (au) 8.58E-03 MAX 1.53E-02
:F-cond.(mRyd/au)2.00 F
> :FRMSA: (mRyd/au)  59.32( 25)   53.55 RMS (au) 7.45E-03 MAX 1.32E-02
:F-cond.(mRyd/au)2.00 F
> :FRMSA: (mRyd/au)  64.13( 13)   54.92 RMS (au) 6.46E-03 MAX 1.04E-02
:F-cond.(mRyd/au)2.00 F
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Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

2018-04-06 Thread Lyudmila Dobysheva


06.04.2018 10:09, Dr. K. C. Bhamu wrote:

:WARN
:WARNING Sum of forces not small, possible numerical issues

I'd look attentively around this place in the scf.

:WARN : QTL-B value eq.   2.79 in Band of energy  -0.76594  ATOM=    7  
this is not much, and can easily disappear at the following cycles. Only 
if it become more than 5 at final iterations of the scf cycle I would worry,


:WARN : You should change the E-parameter for this atom and L-value in 
case.in1 (or try the -in1new

Only in the above mentioned case.


:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -141317.23075973

This is a consequence of the former warnings, no other importance.

... :DIS  :  CHARGE DISTANCE   (  0.238821 for atom   15 spin 1)   
0.107937

:DIS's look good.


below is constructive output from six scf cycles:
All looks good, though I do not know what is :ADIST. Something connected 
with MSR1a option.

:ADIST   Largest Distance  1.71E+02 mau for atom  18
:ADIST   Largest Distance  1.67E+02 mau for atom  32
:ADIST   Largest Distance  1.20E+02 mau for atom  32
:ADIST   Largest Distance  5.87E+01 mau for atom  32


Too large forces appear and movement of the atoms becomes too large.

    TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
:FGL018:  18.ATOM  -228.797027515  -110.869626478   


I think that mixer is very clever program, so this possibility is taken 
into account, and it wiil correctly treat this data.


So, the program warns you to look after the movement of the atoms with 
attention to atom 18 and 32.


Best wishes
Lyudmila Dobysheva
--
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
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Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

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