[Wien] error message in mini.error file

[Laurence Marks]

Look in PbTeSiMC2.outputM, PbTeSiMC2.scf_mini and at the bottom of
PbTeSiMC2.scf.

Probably you have no error and the forces are small -- the mini.error
file says it stopped because the forces are small, not because there
was an error.

On Tue, Aug 3, 2010 at 8:47 AM, celhin <celhin at mit.edu> wrote:
> Dear Wien2k users,
>
> Sorry to bother you. I have a question concerning mini positions.
>
> My output file are:
>
> echo ''|min     -j 'run_lapw -I -i 40 -fc 1.0 -p  '
> /.command.420800.2332
>
> ------------------------------------------------------------
>
> Successfully completed.
>
> Resource usage summary:
>
>    CPU time   :   5486.08 sec.
>    Max Memory :       672 MB
>    Max Swap   :      1655 MB
>
>    Max Processes  :        28
>
> The output (if any) follows:
>
> nodes for this job: compute-1-7.local compute-1-4.local compute-1-4.local
> compute-1-4.local compute-1-2.local compute-1-5.local compute-1-9.local
> compute-1-9.local
> number of processors: 8
> Mon Aug  2 08:20:18 EDT 2010
> 11.780u 0.011s 0:12.09 97.5%    0+0k 0+0io 1pf+0w
>
> ec cc and fc_conv 1 1 0
> in cycle 2    ETEST: 0   CTEST: 0
> ec cc and fc_conv 1 1 0
> in cycle 3    ETEST: 0   CTEST: 0
> ec cc and fc_conv 1 1 0
> in cycle 4    ETEST: .3045293600000000   CTEST: .1446911
> ec cc and fc_conv 1 1 0
> in cycle 5    ETEST: .1536115000000000   CTEST: .1325258
> ec cc and fc_conv 1 1 0
> in cycle 6    ETEST: .0932270100000000   CTEST: .0422886
> ec cc and fc_conv 1 1 0
> in cycle 7    ETEST: .0447324400000000   CTEST: .0317038
> ec cc and fc_conv 1 1 0
> in cycle 8    ETEST: .0066889700000000   CTEST: .0085831
> ec cc and fc_conv 1 1 0
> in cycle 9    ETEST: .0031966100000000   CTEST: .0036330
> ec cc and fc_conv 1 1 0
> in cycle 10    ETEST: .0003055700000000   CTEST: .0015435
> ec cc and fc_conv 1 1 0
> in cycle 11    ETEST: .0000361750000000   CTEST: .0006042
> ec cc and fc_conv 1 1 0
> in cycle 12    ETEST: .0000088300000000   CTEST: .0002641
> ec cc and fc_conv 1 1 0
> in cycle 13    ETEST: .0000588250000000   CTEST: .0001518
> ec cc and fc_conv 1 1 1
>
>>   stop
> Fallback to compatibility mode with "old" save_lapw
> broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct files
> saved under PbTeSiMC2_1
> 11.912u 0.016s 0:12.27 97.1%    0+0k 0+0io 1pf+0w
> 0.724u 0.011s 0:00.94 77.6%     0+0k 0+0io 1pf+0w
> clmextrapol_lapw has generated a new PbTeSiMC2.clmsum
> ec cc and fc_conv 1 1 0
> in cycle 2    ETEST: 0   CTEST: 0
> ec cc and fc_conv 1 1 0
> in cycle 3    ETEST: 0   CTEST: 0
> ec cc and fc_conv 1 1 0
> in cycle 4    ETEST: .0005872700000000   CTEST: .0059680
> ec cc and fc_conv 1 1 0
> in cycle 5    ETEST: .0001795250000000   CTEST: .0048966
> ec cc and fc_conv 1 1 0
> in cycle 6    ETEST: .0002337750000000   CTEST: .0049584
> ec cc and fc_conv 1 1 0
> in cycle 7    ETEST: .0002048200000000   CTEST: .0026920
> ec cc and fc_conv 1 1 0
> in cycle 8    ETEST: .0001160950000000   CTEST: .0004421
> ec cc and fc_conv 1 1 0
> in cycle 9    ETEST: .0000893900000000   CTEST: .0003214
> ec cc and fc_conv 1 1 0
> in cycle 10    ETEST: .0000057500000000   CTEST: .0001046
> ec cc and fc_conv 1 1 0
> in cycle 11    ETEST: .0000005000000000   CTEST: .0000388
> ec cc and fc_conv 1 1 1
>
>>   stop
> Fallback to compatibility mode with "old" save_lapw
> broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct files
> saved under PbTeSiMC2_2
> 11.793u 0.012s 0:12.07 97.7%    0+0k 0+0io 0pf+0w
> 0.429u 0.004s 0:00.62 67.7%     0+0k 0+0io 0pf+0w
> clmextrapol_lapw has generated a new PbTeSiMC2.clmsum
> ec cc and fc_conv 1 1 0
> in cycle 2    ETEST: 0   CTEST: 0
> ec cc and fc_conv 1 1 0
> in cycle 3    ETEST: 0   CTEST: 0
> ec cc and fc_conv 1 1 0
> in cycle 4    ETEST: .0020127050000000   CTEST: .0147920
> ec cc and fc_conv 1 1 0
> in cycle 5    ETEST: .0013640150000000   CTEST: .0129339
> ec cc and fc_conv 1 1 0
> in cycle 6    ETEST: .0015892450000000   CTEST: .0155605
> ec cc and fc_conv 1 1 0
> in cycle 7    ETEST: .0008462950000000   CTEST: .0082914
> ec cc and fc_conv 1 1 0
> in cycle 8    ETEST: .0003790000000000   CTEST: .0013368
> ec cc and fc_conv 1 1 0
> in cycle 9    ETEST: .0001054350000000   CTEST: .0006872
> ec cc and fc_conv 1 1 0
> in cycle 10    ETEST: .0000126600000000   CTEST: .0002803
> ec cc and fc_conv 1 1 0
> in cycle 11    ETEST: .0000051150000000   CTEST: .0001000
> ec cc and fc_conv 1 1 0
> in cycle 12    ETEST: .0000015050000000   CTEST: .0000436
> ec cc and fc_conv 1 1 1
>
> STOP >>  (mini) PORT stopped -> exit
>
> In the file mini.error, I have the following message:
> STOP in MINI, FORCES small
>
> Does it mean that my calculation is finished? I have a doubt because of the
> message in the file mini.error. However, I do not have any other message error.
>
> Best,
> Céline.
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
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
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.