[Wien] proper k-points for Nd
Laurence Marks
L-marks at northwestern.edu
Thu Jan 24 22:33:25 CET 2019
Did you reduce the RMTs? Until you do I expect GIGO.
On Thu, Jan 24, 2019 at 2:28 PM Victor Zenou <zanov at post.bgu.ac.il> wrote:
> Dear all Wien2k users
>
> Finally I used HDLOs for f and d electrons, lvns=6, TEMPS 0.002 as
> L.Marks mentioned. RMT*Kmax=8.5 as before.
>
>
> case.in1:
>
> WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)
>
> 8.50 10 6 ELPA pxq hm (R-MT*K-MAX,MAX L IN WF,V-NMT,lib,gridshape,hm/lm)
>
> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>
> 0 0.30 0.0000 CONT 1
>
> 0 -2.95 0.0001 STOP 1
>
> 1 0.30 0.0000 CONT 1
>
> 1 -1.48 0.0010 CONT 1
>
> 3 0.30 0.0010 CONT 2
>
> 2 0.30 0.0010 CONT 2
>
> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>
> 0 0.30 0.0000 CONT 1
>
> 0 -2.95 0.0001 STOP 1
>
> 1 0.30 0.0000 CONT 1
>
> 1 -1.48 0.0010 CONT 1
>
> 3 0.30 0.0010 CONT 2
>
> 2 0.30 0.0010 CONT 2
>
> K-VECTORS FROM UNIT:4 -9.0 1.5 117 emin / de (emax=Ef+de) / nband
>
>
> case.in
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__case.in&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=28Unab2_PMhNTfCBOLqfcq1inwyHdbI_dlCMNvwLK84&s=3YNmOiqug5l1WeudxVxiJR1Z7y6mzREciQsTTIoIEZI&e=>
> 2:
>
> TOT (TOT,FOR,QTL,EFG,FERMI)
>
> -12.0 56.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave
>
> TEMPS 0.002 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
>
> 0 0 2 0 4 0 4 3 6 0 6 3 6 6
>
> 0 0 2 0 3 3 4 0 5 3 6 0 6 6
>
> 12.00 GMAX
>
> NOFILE FILE/NOFILE write recprlist
>
>
>
> I’ve started from stracth and used 1000 k-points (81 IBZ).
>
> I didn’t use -it etc.
>
> ec 0.0001 and cc 0.0001.
>
> It converged rather fast after 1.5 hr after running 170 cycles.
>
>
> But I got *WARNING** TOTAL ENERGY IN Ry = -77040.36606788
>
> Looking at case.scf I saw:
>
> :WARN : QTL-B value eq. 4.32 in Band of energy 0.57054 ATOM= 1 L= 3
>
> :WARN : You should change the E-parameter for this atom and L-value in
> case.in1
>
>
> So I have to change “E-parameter“ and “L-value” in case.in1. I can do
> trail and error, but if someone have hint on direction I would be happy to
> hear. Could it be other parameter?
>
> Victor
>
> בתאריך יום א׳, 20 בינו׳ 2019 ב-20:01 מאת Peter Blaha <
> pblaha at theochem.tuwien.ac.at>:
>
>> I disagree with Lauries point: Eventually I want to do even an
>> "unphysical" calculation, of course it might be you have to pay a price
>> for it, because this unphysical model as eg. a spike in the DOS at EF.
>> And mixer should lead to convergence, but sometimes has problems
>> (Lauries mixer is still one of the big advantages of WIEN2k. I know
>> other codes, which would not be able to converge a 5f system at all).
>>
>> In any case, put a HDLO (5f) and increase LVNS=6 first.
>>
>> Most importantly: why are you starting from scratch when doing the
>> k-mesh tests. This is very error prone and in particular burns cpu-hours
>> completely unnecessarily.
>>
>> One of my main "advises" is always: do an init_lapw only ONCE ! (except
>> you have to change spheres).
>>
>> You will get much better internal convergence when you continue using
>> the previous calculation:
>>
>> loop:
>> runsp ....
>> save XXX-k-points
>> x kgen (increase the mesh always at least by a factor of 2 (maybe even 4).
>> goto loop
>>
>> I'm not so much surprised about the k-mesh for a magnetic 5d-element
>> calculation. I start with 10000 k-points for every metallic spd-element
>> and test it with 50000 k. You may need 100 000 or even more. (optics for
>> fcc Al is not fully converged with 1 000 000 k-points !). It does not
>> cost much cpu, since you should start with a nearly converged calculation.
>>
>> Your :DIS is still quite large, try to bring it below 0.0001
>>
>> You can try TEMPS 0.002 as Laurence advised. This will most likely
>> improve convergence, but most likely also reduce MMT a little bit, which
>> is ok when you compare with room temp experiments, but not for 4k
>> measurements ...
>>
>>
>>
>> Am 20.01.2019 um 17:50 schrieb Laurence Marks:
>> > Sorry Fabien, I am dubious that k-points is the issue, I suspect a bad
>> > model.
>> >
>> > Let me explain, repeating some things I have said before or are in the
>> > mixer notes albeit perhaps buried.
>> >
>> > An "easy" assumption that many people make is that dft problems are
>> well
>> > posed, so have "simple" fixed-point solutions. In fact this is not
>> true.
>> > In reality dft problems have stacks of numerical issues which leads to
>> > "noise". You can think about this in terms of finding the minimum of
>> > "F(x) = x*x + Constant*Noise(x)" where Noise(x) is some randomly
>> > generated noise. The larger Constant is, the larger the deviation is
>> > from x=0 of the apparent minimum. Averaging over more k-points may
>> > reduce Constant, but often in my experience does relatively little.
>> >
>> > A symptom of noise is poor convergence -- which is clearly what is
>> > occurring here.
>> >
>> > If you improve the convergence rate you will reduce the noise. Some
>> > suggestions:
>> >
>> > 1) Use HDLO and reduce RMT
>> > 2) Reduce RMT and use HDLO
>> > 3) Larger LM (e.g. 8)
>> > 4) Larger gmax in case.in2 (e.g. 16)
>> > 5) Use TEMPS 0.0018 (room temperature)
>> > 6) Peter's suggestions
>> >
>> > On Sun, Jan 20, 2019 at 10:27 AM tran at theochem.tuwien.ac.at
>> > <mailto:tran at theochem.tuwien.ac.at> <tran at theochem.tuwien.ac.at
>> > <mailto:tran at theochem.tuwien.ac.at>> wrote:
>> >
>> > Hi,
>> >
>> > If not too expensive, you could try more k-points (20000 and 25000)
>> > to see if the fluctuations persist.
>> >
>> > Questions: how many atoms in the unit cell? Are you optimizing the
>> > position of atoms?
>> >
>> > F. Tran
>> >
>> > On Sunday 2019-01-20 17:17, Victor Zenou wrote:
>> >
>> > >Date: Sun, 20 Jan 2019 17:17:55
>> > >From: Victor Zenou <zanov at post.bgu.ac.il
>> > <mailto:zanov at post.bgu.ac.il>>
>> > >Reply-To: A Mailing list for WIEN2k users
>> > <wien at zeus.theochem.tuwien.ac.at
>> > <mailto:wien at zeus.theochem.tuwien.ac.at>>
>> > >To: A Mailing list for WIEN2k users
>> > <wien at zeus.theochem.tuwien.ac.at
>> > <mailto:wien at zeus.theochem.tuwien.ac.at>>
>> > >Subject: Re: [Wien] proper k-points for Nd
>> > >
>> > >Dear Peter, LDM and wien2k users
>> > >I did some more calculation with energy and CHARGE convergence
>> > criteria
>> > >equal to 10^-4 Ryd and 10^-3, respectively. The energy usually
>> > converged to
>> > >1*10-5 or even 1*10^-6. Still I get energy fluctuation up to
>> > 4*10-2 Ryd
>> > >(please see below)
>> > >I didn't check AFM yet, but this is not the point. The point is
>> to get
>> > >"stable" calculation for optimal k-points.
>> > >I have to say that for each calculation I totally aresed all file
>> > except
>> > >case.struc.
>> > >Also I used all defaults as well as gmax=12, also
>> > rmt(min)*kmax=8.5, for all
>> > >calculations.
>> > >I can repeat all calculation with smaller RMT, such as 2.5, or to
>> > check
>> > >HDLO.
>> > >I think I will start with smaller RMT. Any comments / suggestions?
>> > >Victor
>> > >
>> > >K-pointsIBZ E [Ryd], 10-4 CHARGE convergence CHARGE DISTANCE
>> MMTOT
>> > >3000 208 -77040.50516761 -.000504 0.000825 16.00318
>> > >5000 280 -77040.48748499 -.000544 0.000758 16.68523
>> > >7500 455 -77040.51668342 -.000862 0.000183 16.62547
>> > >10000 540 -77040.48747210 -.000817 0.000499 16.67544
>> > >15000 840 -77040.46976815 -.000216 0.001362 16.64536
>> > >
>> > >
>> > >
>> >
>> >
>> >
>> > --
>> > 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 <http://www.numis.northwestern.edu> ;
>> > Corrosion in 4D: MURI4D.numis.northwestern.edu
>> > <http://MURI4D.numis.northwestern.edu>
>> > Partner of the CFW 100% program for gender equity,
>> > www.cfw.org/100-percent
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=28Unab2_PMhNTfCBOLqfcq1inwyHdbI_dlCMNvwLK84&s=yDtS64Gn0BW5LZtci1IGnXikcYkizDD22CCZKQJssmA&e=>
>> <http://www.cfw.org/100-percent
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=28Unab2_PMhNTfCBOLqfcq1inwyHdbI_dlCMNvwLK84&s=yDtS64Gn0BW5LZtci1IGnXikcYkizDD22CCZKQJssmA&e=>
>> >
>> > Co-Editor, Acta Cryst A
>> >
>> > _______________________________________________
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=28Unab2_PMhNTfCBOLqfcq1inwyHdbI_dlCMNvwLK84&s=htIbP3XRI3cRQYN3M8SHF4ycnwcUyLDGUQ6Vc-z0X4M&e=>
>> > SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=28Unab2_PMhNTfCBOLqfcq1inwyHdbI_dlCMNvwLK84&s=RHXGDTdZ6XmrZ6hhhGIvhxwDHCaV-y-tQRC6V9whojQ&e=>
>> >
>>
>> --
>> --------------------------------------------------------------------------
>> 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
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=28Unab2_PMhNTfCBOLqfcq1inwyHdbI_dlCMNvwLK84&s=LSAgL0NP_idGFIwTieomhEI9L23Rnyv-cjAShgdHLwg&e=>
>> WWW:
>>
>> http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.imc.tuwien.ac.at_tc-5Fblaha-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=28Unab2_PMhNTfCBOLqfcq1inwyHdbI_dlCMNvwLK84&s=niFQeTEb7ixiOf_lxwqWiU3j2au6o87FvkZ_oHKsVX4&e=>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=28Unab2_PMhNTfCBOLqfcq1inwyHdbI_dlCMNvwLK84&s=htIbP3XRI3cRQYN3M8SHF4ycnwcUyLDGUQ6Vc-z0X4M&e=>
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=28Unab2_PMhNTfCBOLqfcq1inwyHdbI_dlCMNvwLK84&s=RHXGDTdZ6XmrZ6hhhGIvhxwDHCaV-y-tQRC6V9whojQ&e=>
>>
>
--
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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20190124/a36b998a/attachment-0001.html>
More information about the Wien
mailing list