[Wien] Query regarding structure optimization
shamik chakrabarti
shamik15041981 at gmail.com
Tue Jun 23 11:29:03 CEST 2020
Dear Prof. Gavin,
Thank you for your reply. But my question is whether it
is wrong to do optimization by following the procedure below (as I have
already done a calculation with the following line);
runsp_lapw -orb -ec 0.0001
min -I -j "runsp_lapw -orb -I -fc 1.0 -i 40 "
with regards,
On Tue, 23 Jun 2020 at 10:37, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> The WIEN2k 19.1 usersguide [1] on page 67 under section 5.1.4 has:
>
> -dm -> calculate the density matrix (when -so is set, but -orb is
> not)
>
> That seems to indicate that the -dm needs -so to work (e.g., runsp_lapw
> -dm -so). If you use "runsp_lapw -dm -orb", the program will probably
> ignore the -dm switch and run fine. However, if you care about proper
> usage it would seem to be "runsp -orb" without the -dm based on that
> description in the usersguide.
>
> On 21 June 2020, it looks like it was advised in the post [2] to use -min
> [3,4]. Based on that, you might want to reconsider your use of the
> min_lapw optimize.job line (min -I -j "run_lapw -I -fc 1.0 -i 40 ") in your
> email below.
>
> It looks like it would be fine to use for -orb [5,6] and spin
> polarization, in optimize.job for simultaneous optimization of lattice
> parameters and atomic positions [7], the following line:
>
> runsp_lapw -orb -ec 0.0001 -cc 0.01 -fc 1 -min
>
> However, if you encounter convergence problems, you might have to take the
> advice [8,9] to try a crude convergence followed by a more refined
> convergence such as:
>
> runsp_lapw -orb -ec 0.1 -cc 0.01 -fc 4
> save_lapw -d ${i}PreMin
> runsp_lapw -orb -ec 0.0001 -cc 0.001 -fc 1 -min
> [1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
> [2]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20232.html
> [3]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13712.html
> [4]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18055.html
> [5]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18844.html
> [6]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19278.html
> [7]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18071.html
> [8]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17228.html
> [9]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18069.html
>
> On 6/22/2020 7:40 AM, shamik chakrabarti wrote:
>
> Dear Wien2k users,
> Whether this is the correct approach for
> editing optimize.job to run simultaneous force optimization with *-dm
> -orb and spin polarization* *on*;
>
> runsp_lapw -dm -orb -ec 0.0001
>
> min -I -j "run_lapw -I -fc 1.0 -i 40 "
>
> # run_lapw -ec 0.0001 # -p -it -cc 0.01 -fc 1 -min
>
> Looking forward to your response in this regard.
>
> with regards,
>
> On Sun, 21 Jun 2020 at 18:45, shamik chakrabarti <shamik15041981 at gmail.com>
> wrote:
>
>> Should I edit the optimize.job file by the following way;
>>
>> runsp_lapw -dm -orb -ec 0.0001 -cc 0.01 -fc 1 -min
>>
>> to run simultaneous optimization of force with -dm -orb switch on
>>
>> On Sun, 21 Jun 2020 at 13:16, shamik chakrabarti <
>> shamik15041981 at gmail.com> wrote:
>>
>>> Thank you Sir. Your advice will be helpful.
>>>
>>> With regards ,
>>>
>>> On Sun, Jun 21, 2020, 12:50 Peter Blaha <pblaha at theochem.tuwien.ac.at>
>>> wrote:
>>>
>>>> YES ! Force optimization is MUCH more important than anything else.
>>>> Lattice parameters are usually well known from experiment (and more
>>>> accurate than DFT), but atomic positions are often NOT well known
>>>> experimentally.
>>>>
>>>> Exception: Some structures like NaCl have "fixed positions by
>>>> symmetry".
>>>> So you have to find out yourself, if you have forces.
>>>>
>>>> How to do: Simply edit optimize.job and activate the -min switch in
>>>> the run_lapw line.
>>>>
>>>> ad 2): If your minimum is close enough to one of your relaxed
>>>> structures: no
>>>> However, whenever you change a,b or c, do a force optimization.
>>>>
>>>> On 6/21/20 9:01 AM, shamik chakrabarti wrote:
>>>> > Dear Wien2k users,
>>>> >
>>>> > I have two queries;
>>>> >
>>>> > (1) Should we have to do force minimization *simultaneously* for each
>>>> > step (a) V optimization, (b) c/a optimization, (c) b/a optimization
>>>> for
>>>> > a orthorhombic crystal?
>>>> >
>>>> > (2) After a, b, c optimization should we have to do force
>>>> minimization
>>>> > again? (I think yes!)
>>>> >
>>>> > with regards,
>>>> >
>>>> > --
>>>> > Dr. Shamik Chakrabarti
>>>> > Research Fellow
>>>> > Department of Physics
>>>> > Indian Institute of Technology Patna
>>>> > Bihta-801103
>>>> > Patna
>>>> > Bihar, India
>>>> >
>>>> > _______________________________________________
>>>> > Wien mailing list
>>>> > Wien at zeus.theochem.tuwien.ac.at
>>>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>> > SEARCH the MAILING-LIST at:
>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>> >
>>>>
>>>> --
>>>>
>>>> P.Blaha
>>>>
>>>> --------------------------------------------------------------------------
>>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>>>> Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
>>>> WWW: http://www.imc.tuwien.ac.at/TC_Blaha
>>>>
>>>> --------------------------------------------------------------------------
>>>> _______________________________________________
>>>> Wien mailing list
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>>>>
>>>
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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