<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><P>Dear Laurence.</P>
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<P>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 </P>
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<P>run_lapw -fc 1.0 & and the results are OK.</P>
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<P>I make the case.inM </P>
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<P>PORT 1.0 0.25 #(PORT, NEWT, BFGS, MOLD, NOSE; tolf (a4,f5.2))<BR>0.0 0.0 0.0 0.0 # Atom1 (NOSE, MOLD:Masse, delta t, T, nose-frequency)<BR>0.0 0.0 0.0 0.0 # Atom2 (NEWT: 1,2,3:delta, 4:eta(1=MOLD))<BR>0.0 0.0 0.0 0.0 # Atom3 (PORT,BFGS, NEWT: [ 1 || 2 || 3 ] = 0 constraint)<BR>0.0 0.0 0.0 0.0 # Atom4 (PORT,BFGS: delta1,2,3=preconditioning (eta not used)<BR>0.0 0.0 0.0 0.0 # Atom5<BR>0.0 0.0 0.0 0.0 # Atom6<BR>1.0 1.0 1.0 1.0 # Atom7<BR>1.0 1.0 1.0 1.0 # Atom8<BR>0.0 0.0 0.0 0.0 # Atom9<BR>1.0 1.0 1.0 1.0 # Atom10<BR>0.0 0.0 0.0 0.0 # Atom11<BR>0.0 0.0 0.0 0.0 # Atom12<BR>1.0 1.0 1.0 1.0 # Atom13<BR>0.0 0.0 0.0 0.0 # Atom14<BR>0.0 0.0 0.0
0.0 # Atom15<BR>0.0 0.0 0.0 0.0 # Atom16<BR>1.0 1.0 1.0 1.0 # Atom17<BR>0.0 0.0 0.0 0.0 # Atom18<BR>0.0 0.0 0.0 0.0 # Atom19<BR>0.0 0.0 0.0 0.0 # Atom20<BR>0.0 0.0 0.0 0.0 # Atom21<BR>0.0 0.0 0.0 0.0 # Atom22<BR>1.0 1.0 1.0 1.0 # Atom23<BR>0.0 0.0 0.0 0.0 # Atom24<BR>0..0 0.0 0.0 0.0 # Atom25<BR>0.0 0.0 0.0 0.0 # Atom26<BR>0.0 0.0 0.0 0.0 # Atom27<BR>0.0 0.0 0.0 0..0 # Atom28<BR>0.0 0.0 0.0 0.0 # Atom29<BR>0.0 0.0 0.0 0.0 # Atom30<BR>0.0 0.0 0.0 0.0 # Atom31<BR>0.0 0.0 0.0 0.0 # Atom32<BR>0.0 0.0 0.0 0.0 # Atom33<BR>1.0 1.0 1.0 1.0 # Atom34<BR>1.0 1.0 1.0 1.0 # Atom35<BR>0.0 0.0 0.0
0.0 # Atom36<BR>0.0 0.0 0.0 0.0 # Atom37<BR>0.0 0.0 0.0 0.0 # Atom38<BR>0.0 0.0 0.0 0.0 # Atom39<BR>0.0 0.0 0.0 0.0 # Atom40<BR>0.0 0.0 0.0 0.0 # Atom41<BR>0.0 0.0 0.0 0.0 # Atom42<BR>0.0 0.0 0.0 0.0 # Atom43<BR>0.0 0.0 0.0 0.0 # Atom44<BR>0.0 0.0 0.0 0.0 # Atom45<BR>0..0 0.0 0.0 0.0 # Atom46<BR>0.0 0.0 0.0 0.0 # Atom47<BR>0.0 0.0 0.0 0.0 # Atom48<BR></P>
<P>I wanto optimizas some positions.</P>
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<P>before I make min_lapw &</P>
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<P>after sometime the job stop. In the case..dayfile I have:</P>
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<P> start (Mon Apr 14 14:36:39 AMT 2008) with mixer (40/20 to go)<BR>> mixer (14:36:39) 51.370u 2.740s 0:54.20 99.8% 0+0k 0+0io 203pf+0w<BR>:ENERGY convergence: 0 0 0<BR>:CHARGE convergence: 0 0 .0000009</P>
<P> cycle 2 (Mon Apr 14 14:37:36 AMT 2008)</P>
<P> cycle 2 (39/19 to go)<BR>> lapw0 (14:37:36) 1148.980u 1.680s 19:11.29 99.9% 0+0k 0+0io 263pf+0w<BR>: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 <BR>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<BR>> lapw1 -c (15:00:04) 5333.340u 12.350s 1:29:15.11 99.8% 0+0k 0+0io 311pf+0w<BR>> lapw2 -c (16:29:19) 906.960u 11.740s 15:20.64 99.7% 0+0k 0+0io 308pf+0w<BR>> lcore (16:44:40) 11.560u 0.260s 0:11.88 99.4% 0+0k 0+0io 169pf+0w<BR>>
mixer (16:44:54) 50.440u 1.720s 0:53.61 97.2% 0+0k 0+0io 203pf+0w<BR>:ENERGY convergence: 0 0 .0000120000000000<BR>:CHARGE convergence: 0 0 .0000018</P>
<P> cycle 3 (Mon Apr 14 16:45:50 AMT 2008)</P>
<P> cycle 3 (0/18 to go)</P>
<P>> stop<BR>> mini (16:45:58) 5.390u 0.030s 0:05.48 98.9% 0+0k 0+0io 176pf+0w</P>
<P>> stop forces small, minimization stopped</P>
<P>> relaxation steps summarized in bfesi2_vFeI_si.scf_mini</P>
<P>> relaxed structure and results in bfesi2_vFeI_si.struct, scf, clmsum</P>
<P>> please use save_lapw save_file_name to save the results<BR></P>
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<P>I use save_lapw save_file_name to save the results, OK.</P>
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<P>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.</P>
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<P>I need your help.</P>
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<P>tanks</P>
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<P>Luiz Claudio</P>
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<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">----- Mensagem original ----<BR>De: Laurence Marks <L-marks@northwestern.edu><BR>Para: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><BR>Enviadas: Terça-feira, 8 de Abril de 2008 11:24:58<BR>Assunto: Re: [Wien] positions optimizations with min_lapw and Newt.<BR><BR>N.B., I just noticed that the optimization notes don't mention<BR>pairhess. Please look at the user guide for this code. (I will put<BR>updating the optimization notes onto my "to do" list.)<BR><BR>On Tue, Apr 8, 2008 at 9:22 AM, Laurence Marks <<A href="mailto:L-marks@northwestern.edu" ymailto="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</A>> wrote:<BR>> You are approaching this wrong. Please run through the example in the<BR>> user guide for optimizing the positions for TiO2 and also read the<BR>> optimization FAQ at<BR>> <A
href="http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf" target=_blank>http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf</A><BR>><BR>><BR>><BR>> On Tue, Apr 8, 2008 at 9:05 AM, Luiz Cláudio Carvalho<BR>> <<A href="mailto:lccfisica@yahoo.com.br" ymailto="mailto:lccfisica@yahoo.com.br">lccfisica@yahoo.com.br</A>> wrote:<BR>> > Dear all,<BR>> ><BR>> > I´m new in Wien2k. I want to optimizar the positions in a unit cell with 48<BR>> > atoms. I want to using the option NEWT. I run_lapw -fc 1.0 &. The result is<BR>> > Ok. Then I create the file case.inM and change the position of the atoms<BR>> > that I want to optimizar. I Have 3 questions that the userguide is not<BR>> > clear.<BR>> ><BR>> > 1) How I create the file case.finM?<BR>> > 2) After creating the file case.finM it is
only to run min_lapw?<BR>> > 3) How to known if is it varying the wanted positions and converging<BR>> > correctly?<BR>> ><BR>> > Thanks for help<BR>> ><BR>> > Luiz Cláudio<BR>> ><BR>> ><BR>> ><BR>> > ________________________________<BR>> > Abra sua conta no Yahoo! Mail, o único sem limite de espaço para<BR>> > armazenamento!<BR>> > _______________________________________________<BR>> > Wien mailing list<BR>> > <A href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac..at</A><BR>> > <A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target=_blank>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A><BR>> ><BR>>
><BR>><BR>><BR>><BR>> --<BR>> Laurence Marks<BR>> Department of Materials Science and Engineering<BR>> MSE Rm 2036 Cook Hall<BR>> 2220 N Campus Drive<BR>> Northwestern University<BR>> Evanston, IL 60208, USA<BR>> Tel: (847) 491-3996 Fax: (847) 491-7820<BR>> email: L-marks at northwestern dot edu<BR>> Web: www.numis.northwestern.edu<BR>> Commission on Electron Diffraction of IUCR<BR>> www.numis.northwestern.edu/IUCR_CED<BR>><BR><BR><BR><BR>-- <BR>Laurence Marks<BR>Department of Materials Science and Engineering<BR>MSE Rm 2036 Cook Hall<BR>2220 N Campus Drive<BR>Northwestern University<BR>Evanston, IL 60208, USA<BR>Tel: (847) 491-3996 Fax: (847) 491-7820<BR>email: L-marks at northwestern dot edu<BR>Web: www.numis.northwestern.edu<BR>Commission on Electron Diffraction of
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