[Wien] Error in mini
Michael Gurnett
michael.gurnett at kau.se
Thu Aug 11 14:14:11 CEST 2005
The outputM file appears as follows
-------------------------------------
--------------------------------------------------
S T R U C T U R A L I N F O R M A T I O N
--------------------------------------------------
SUBSTANCE = GeSqrt3 in the 111 direction
LATTICE = P
LATTICE CONSTANTS ARE = 13.0963460 13.0963460 80.5610890
NUMBER OF ATOMS IN UNITCELL = 54
Fresh start
Minimization Method: PORT
force converg.:natom,i 3 1 -0.8233D+00 2.0000 Converged
force converg.:natom,i 3 2 -0.6777D+00 2.0000 Converged
force converg.:natom,i 3 3 -0.3804D+01 2.0000 Active
force converg.:natom,i 6 1 -0.7309D+00 2.0000 Converged
force converg.:natom,i 6 2 -0.8745D+00 2.0000 Converged
force converg.:natom,i 6 3 -0.8511D+01 2.0000 Active
force converg.:natom,i 9 1 0.9163D+01 2.0000 Active
force converg.:natom,i 9 2 0.7037D+01 2.0000 Active
force converg.:natom,i 9 3 -0.7287D+01 2.0000 Active
force converg.:natom,i 12 1 0.7127D+01 2.0000 Active
force converg.:natom,i 12 2 0.9179D+01 2.0000 Active
force converg.:natom,i 12 3 -0.4629D+01 2.0000 Active
force converg.:natom,i 15 1 0.6434D+02 2.0000 Active
force converg.:natom,i 15 2 -0.7048D+01 2.0000 Active
force converg.:natom,i 15 3 -0.2584D+01 2.0000 Active
force converg.:natom,i 17 1 0.4496D+02 2.0000 Active
force converg.:natom,i 17 2 -0.1975D+01 2.0000 Converged
force converg.:natom,i 17 3 -0.6318D+01 2.0000 Active
force converg.:natom,i 18 1 -0.6702D+02 2.0000 Active
force converg.:natom,i 18 2 -0.6639D+02 2.0000 Active
force converg.:natom,i 18 3 0.3927D+01 2.0000 Active
force converg.:natom,i 20 1 -0.5877D+02 2.0000 Active
force converg.:natom,i 20 2 -0.5894D+02 2.0000 Active
force converg.:natom,i 20 3 -0.1095D+02 2.0000 Active
force converg.:natom,i 21 1 -0.6419D+01 2.0000 Active
force converg.:natom,i 21 2 0.6361D+02 2.0000 Active
force converg.:natom,i 21 3 -0.2279D+01 2.0000 Active
force converg.:natom,i 23 1 -0.1800D+01 2.0000 Converged
force converg.:natom,i 23 2 0.5071D+02 2.0000 Active
force converg.:natom,i 23 3 -0.8110D+01 2.0000 Active
force converg.:natom,i 24 1 0.2552D+00 2.0000 Converged
force converg.:natom,i 24 2 -0.4404D+00 2.0000 Converged
force converg.:natom,i 24 3 0.1094D+01 2.0000 Converged
force converg.:natom,i 26 1 0.6904D+01 2.0000 Active
force converg.:natom,i 26 2 0.4320D+00 2.0000 Converged
force converg.:natom,i 26 3 -0.9042D+01 2.0000 Active
force converg.:natom,i 27 1 0.9295D+00 2.0000 Converged
force converg.:natom,i 27 2 0.8358D+00 2.0000 Converged
force converg.:natom,i 27 3 0.2270D+00 2.0000 Converged
force converg.:natom,i 29 1 -0.5832D+01 2.0000 Active
force converg.:natom,i 29 2 -0.5815D+01 2.0000 Active
force converg.:natom,i 29 3 -0.8173D+01 2.0000 Active
force converg.:natom,i 30 1 -0.3141D+00 2.0000 Converged
force converg.:natom,i 30 2 0.4790D+00 2.0000 Converged
force converg.:natom,i 30 3 0.1175D+01 2.0000 Converged
force converg.:natom,i 32 1 0.3903D+00 2.0000 Converged
force converg.:natom,i 32 2 0.6652D+01 2.0000 Active
force converg.:natom,i 32 3 -0.8713D+01 2.0000 Active
force converg.:natom,i 33 1 -0.5762D+00 2.0000 Converged
force converg.:natom,i 33 2 -0.4328D+01 2.0000 Active
force converg.:natom,i 33 3 0.1744D+01 2.0000 Converged
force converg.:natom,i 35 1 -0.7078D+00 2.0000 Converged
force converg.:natom,i 35 2 -0.5782D+01 2.0000 Active
force converg.:natom,i 35 3 0.3253D+01 2.0000 Active
force converg.:natom,i 36 1 -0.4283D+01 2.0000 Active
force converg.:natom,i 36 2 -0.6704D+00 2.0000 Converged
force converg.:natom,i 36 3 0.1811D+01 2.0000 Converged
force converg.:natom,i 38 1 -0.5730D+01 2.0000 Active
force converg.:natom,i 38 2 -0.6548D+00 2.0000 Converged
force converg.:natom,i 38 3 0.3311D+01 2.0000 Active
force converg.:natom,i 39 1 0.4249D+01 2.0000 Active
force converg.:natom,i 39 2 0.4338D+01 2.0000 Active
force converg.:natom,i 39 3 0.2544D+01 2.0000 Active
force converg.:natom,i 41 1 0.5869D+01 2.0000 Active
force converg.:natom,i 41 2 0.5858D+01 2.0000 Active
force converg.:natom,i 41 3 0.2911D+01 2.0000 Active
force converg.:natom,i 44 1 -0.1247D+00 2.0000 Converged
force converg.:natom,i 44 2 -0.2154D+00 2.0000 Converged
force converg.:natom,i 44 3 -0.5210D+01 2.0000 Active
force converg.:natom,i 47 1 -0.2263D+00 2.0000 Converged
force converg.:natom,i 47 2 -0.9316D-01 2.0000 Converged
force converg.:natom,i 47 3 -0.5082D+01 2.0000 Active
force converg.:natom,i 50 1 0.9122D-01 2.0000 Converged
force converg.:natom,i 50 2 0.1166D+00 2.0000 Converged
force converg.:natom,i 50 3 -0.4765D+01 2.0000 Active
force converg.:natom,i 51 1 -0.2552D+00 2.0000 Converged
force converg.:natom,i 51 2 -0.2576D+00 2.0000 Converged
force converg.:natom,i 51 3 -0.8292D+01 2.0000 Active
force converg.:natom,i 54 1 -0.5853D+01 2.0000 Active
force converg.:natom,i 54 2 -0.5041D+01 2.0000 Active
force converg.:natom,i 54 3 0.5011D+02 2.0000 Active
mean tolf value: 2.000000000000000E-003
number of parameters 162
energy -58.7055859999964
Retrieving prior Hessian
-------------------------------------
Don't know if this says anything
Michael
----- Original Message -----
From: "L. D. Marks" <L-marks at northwestern.edu>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, August 11, 2005 2:06 PM
Subject: Re: [Wien] Error in mini
> Check case.outputM and other case.output files.
>
> On Thu, 11 Aug 2005, Michael Gurnett wrote:
>
>> Hello
>>
>> There is no information in the log or dayfile and the only error file
>> that
>> exists is mini.error which just states error in mini.
>>
>> Michael
>> ----- Original Message -----
>> From: "L. D. Marks" <L-marks at northwestern.edu>
>> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
>> Sent: Thursday, August 11, 2005 1:22 PM
>> Subject: Re: [Wien] Error in mini
>>
>>
>> > Check :log case.dayfile XYZ.error etc
>> >
>> > On Thu, 11 Aug 2005, Michael Gurnett wrote:
>> >
>> >> Running a new mini. After the forces are converged mini stops.
>> >> > stop error
>> >>
>> >> > mini (12:48:46) 0.011u 0.009s 0:00.31 3.2% 0+0k 0+0io 9pf+0w
>> >> > stopThere is no additional information as to why the stop is
>> >> > occuring. I've tried a number of times now, but the result is the
>> >> > same.
>> >> > What could be the problem?
>> >
>> > Note: if you have an old email address for me, please note that "nwu"
>> > has
>> > been changed to "northwestern".
>> > -----------------------------------------------
>> > Laurence Marks
>> > Department of Materials Science and Engineering
>> > MSE Rm 2036 Cook Hall
>> > 2220 N Campus Drive
>> > Northwestern University
>> > Evanston, IL 60201, USA
>> > Tel: (847) 491-3996 Fax: (847) 491-7820
>> > email: L-marks at northwestern dot edu
>> > http://www.numis.northwestern.edu
>> > -----------------------------------------------
>> >
>> > _______________________________________________
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> >
>> >
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
> Note: if you have an old email address for me, please note that "nwu" has
> been changed to "northwestern".
> -----------------------------------------------
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60201, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> http://www.numis.northwestern.edu
> -----------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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