[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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