Re: [Wien] Query regarding structure optimization
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@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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ Wien mailing list Wien@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
Re: [Wien] Query regarding structure optimization
Thank you Sir. Your advice will be helpful. With regards , On Sun, Jun 21, 2020, 12:50 Peter Blaha 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@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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -- > ___ > Wien mailing list > Wien@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 > ___ Wien mailing list Wien@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
Re: [Wien] Query regarding structure optimization
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 wrote: > Thank you Sir. Your advice will be helpful. > > With regards , > > On Sun, Jun 21, 2020, 12:50 Peter Blaha > 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@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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at >> WWW: http://www.imc.tuwien.ac.at/TC_Blaha >> -- >> ___ >> Wien mailing list >> Wien@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 ___ Wien mailing list Wien@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
Re: [Wien] Query regarding structure optimization
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 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 > wrote: > >> Thank you Sir. Your advice will be helpful. >> >> With regards , >> >> On Sun, Jun 21, 2020, 12:50 Peter Blaha >> 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@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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at >>> WWW: http://www.imc.tuwien.ac.at/TC_Blaha >>> >>> -- >>> ___ >>> Wien mailing list >>> Wien@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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ Wien mailing list Wien@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
Re: [Wien] Query regarding structure optimization
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
mailto:shamik15041...@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
mailto:shamik15041...@gmail.com>> wrote:
Thank you Sir. Your advice will be helpful.
With regards ,
On Sun, Jun 21, 2020, 12:50 Peter Blaha
mailto:pbl...@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@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
Re: [Wien] Query regarding structure optimization
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 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
> 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 <
>> shamik15041...@gmail.com> wrote:
>>
>>> Thank you Sir. Your advice will be helpful.
>>>
>>> With regards ,
>>>
>>> On Sun, Jun 21, 2020, 12:50 Peter Blaha
>>> 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@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
>
--
>>
