[Wien] Res: positions optimizations with min_lapw and Newt.
Luiz Cláudio Carvalho
lccfisica at yahoo.com.br
Tue Apr 15 17:09:04 CEST 2008
Dear Laurence.
I want to optimizar my structure with min_lapw. I read the instructions in the userguide, but is not clear because I'm new in Wien2k. I run first
run_lapw -fc 1.0 & and the results are OK.
I make the case.inM
PORT 1.0 0.25 #(PORT, NEWT, BFGS, MOLD, NOSE; tolf (a4,f5.2))
0.0 0.0 0.0 0.0 # Atom1 (NOSE, MOLD:Masse, delta t, T, nose-frequency)
0.0 0.0 0.0 0.0 # Atom2 (NEWT: 1,2,3:delta, 4:eta(1=MOLD))
0.0 0.0 0.0 0.0 # Atom3 (PORT,BFGS, NEWT: [ 1 || 2 || 3 ] = 0 constraint)
0.0 0.0 0.0 0.0 # Atom4 (PORT,BFGS: delta1,2,3=preconditioning (eta not used)
0.0 0.0 0.0 0.0 # Atom5
0.0 0.0 0.0 0.0 # Atom6
1.0 1.0 1.0 1.0 # Atom7
1.0 1.0 1.0 1.0 # Atom8
0.0 0.0 0.0 0.0 # Atom9
1.0 1.0 1.0 1.0 # Atom10
0.0 0.0 0.0 0.0 # Atom11
0.0 0.0 0.0 0.0 # Atom12
1.0 1.0 1.0 1.0 # Atom13
0.0 0..0 0.0 0.0 # Atom14
0.0 0.0 0.0 0.0 # Atom15
0.0 0.0 0.0 0.0 # Atom16
1.0 1.0 1.0 1.0 # Atom17
0.0 0.0 0.0 0.0 # Atom18
0.0 0..0 0.0 0.0 # Atom19
0.0 0.0 0.0 0.0 # Atom20
0.0 0.0 0.0 0.0 # Atom21
0.0 0.0 0.0 0.0 # Atom22
1.0 1.0 1.0 1.0 # Atom23
0.0 0..0 0.0 0.0 # Atom24
0.0 0.0 0.0 0.0 # Atom25
0.0 0.0 0.0 0.0 # Atom26
0.0 0.0 0.0 0.0 # Atom27
0.0 0.0 0.0 0.0 # Atom28
0.0 0..0 0.0 0.0 # Atom29
0.0 0.0 0.0 0.0 # Atom30
0.0 0.0 0.0 0.0 # Atom31
0.0 0.0 0.0 0.0 # Atom32
0.0 0.0 0.0 0.0 # Atom33
1.0 1..0 1.0 1.0 # Atom34
1.0 1.0 1.0 1.0 # Atom35
0.0 0.0 0.0 0.0 # Atom36
0.0 0.0 0.0 0.0 # Atom37
0.0 0.0 0.0 0.0 # Atom38
0.0 0..0 0.0 0.0 # Atom39
0.0 0.0 0.0 0.0 # Atom40
0.0 0.0 0.0 0.0 # Atom41
0.0 0.0 0.0 0.0 # Atom42
0.0 0.0 0.0 0.0 # Atom43
0.0 0..0 0.0 0.0 # Atom44
0.0 0.0 0.0 0.0 # Atom45
0.0 0.0 0.0 0.0 # Atom46
0.0 0.0 0.0 0.0 # Atom47
0.0 0.0 0.0 0.0 # Atom48
I wanto optimizas some positions.
before I make min_lapw &
after sometime the job stop. In the case.dayfile I have:
start (Mon Apr 14 14:36:39 AMT 2008) with mixer (40/20 to go)
> mixer (14:36:39) 51.370u 2.740s 0:54.20 99.8% 0+0k 0+0io 203pf+0w
:ENERGY convergence: 0 0 0
:CHARGE convergence: 0 0 .0000009
cycle 2 (Mon Apr 14 14:37:36 AMT 2008)
cycle 2 (39/19 to go)
> lapw0 (14:37:36) 1148.980u 1.680s 19:11.29 99.9% 0+0k 0+0io 263pf+0w
:FORCE convergence: 1 1. 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0
XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO
> lapw1 -c (15:00:04) 5333.340u 12.350s 1:29:15.11 99.8% 0+0k 0+0io 311pf+0w
> lapw2 -c (16:29:19) 906.960u 11.740s 15:20.64 99.7% 0+0k 0+0io 308pf+0w
> lcore (16:44:40) 11.560u 0.260s 0:11.88 99.4% 0+0k 0+0io 169pf+0w
> mixer (16:44:54) 50.440u 1.720s 0:53.61 97.2% 0+0k 0+0io 203pf+0w
:ENERGY convergence: 0 0 .0000120000000000
:CHARGE convergence: 0 0 .0000018
cycle 3 (Mon Apr 14 16:45:50 AMT 2008)
cycle 3 (0/18 to go)
> stop
> mini (16:45:58) 5.390u 0.030s 0:05.48 98.9% 0+0k 0+0io 176pf+0w
> stop forces small, minimization stopped
> relaxation steps summarized in bfesi2_vFeI_si.scf_mini
> relaxed structure and results in bfesi2_vFeI_si..struct, scf, clmsum
> please use save_lapw save_file_name to save the results
I use save_lapw save_file_name to save the results, OK.
But the old case struct is the same new case.struct, and still, in the case.outputnn after make x nn the near-neighbor is the same for old and new case.struct.
I need your help.
tanks
Luiz Claudio
----- Mensagem original ----
De: Laurence Marks <L-marks at northwestern.edu>
Para: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Enviadas: Terça-feira, 8 de Abril de 2008 11:24:58
Assunto: Re: [Wien] positions optimizations with min_lapw and Newt.
N.B., I just noticed that the optimization notes don't mention
pairhess. Please look at the user guide for this code. (I will put
updating the optimization notes onto my "to do" list.)
On Tue, Apr 8, 2008 at 9:22 AM, Laurence Marks <L-marks at northwestern.edu> wrote:
> You are approaching this wrong. Please run through the example in the
> user guide for optimizing the positions for TiO2 and also read the
> optimization FAQ at
> http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf
>
>
>
> On Tue, Apr 8, 2008 at 9:05 AM, Luiz Cláudio Carvalho
> <lccfisica at yahoo.com.br> wrote:
> > Dear all,
> >
> > I´m new in Wien2k. I want to optimizar the positions in a unit cell with 48
> > atoms.. I want to using the option NEWT. I run_lapw -fc 1.0 &. The result is
> > Ok. Then I create the file case.inM and change the position of the atoms
> > that I want to optimizar. I Have 3 questions that the userguide is not
> > clear.
> >
> > 1) How I create the file case.finM?
> > 2) After creating the file case.finM it is only to run min_lapw?
> > 3) How to known if is it varying the wanted positions and converging
> > correctly?
> >
> > Thanks for help
> >
> > Luiz Cláudio
> >
> >
> >
> > ________________________________
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> > armazenamento!
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> >
> >
>
>
>
> --
> 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
> Commission on Electron Diffraction of IUCR
> www.numis.northwestern.edu/IUCR_CED
>
--
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
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED
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