[Wien] NOSE thermostat (NaN & EFG - Error)
Laurence Marks
L-marks at northwestern.edu
Wed Jan 28 15:38:18 CET 2015
The NAN almost certainly means that case.struct has NAN numbers in it -
please check it.
A comment, similar to what Peter said in his response. To my knowledge the
NOSE method has not been tested in years, and I expect it has many bugs. I
will question how useful it is as a method in Wien2k, the most obvious
question to ask is what are you trying to achieve? At the level of accuracy
of MD I would think that other code designed for this such as QE would be
better.
If you are lucky Peter will be persuaded to check it out and fix it,
although he also might remove it. I help maintain the minimizers (PORT,
MSR1a) but don't have the motivation or time (sorry).
What would be interesting would be to try and merge MSR1a with MD, which
would have elements of a Car Parinello method. If you (or anyone else) is
interested in trying to develop this, then I would be interested. Note that
this is not a one day project, it could be totally new science (or useless).
___________________________
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Jan 28, 2015 8:22 AM, "Maurizio Mattesini" <maurizio.mattesini at gmail.com>
wrote:
> Dear Wien-users,
>
> I’ve been trying to run a MD calculation (NOSE
> thermostat/Wien2k.14.2/PBE at Gamma point) for an Fe-bcc 2x2x2 supercell (16
> atoms)
> and always got stuck at the same “*EFG - Error*”. Please find below the
> input files and the output after
> running the min_lapw script. Please note that I’ve been trying to play
> with the nose-frequency value
> without getting rid of this EFG/NaN error. Any hints on why I get these
> “NaN” values at the atomic
> positions already in the 1st change of the struct file?
>
> Any comments will be highly appreciated! Thanks a lot...
>
> Cheers
> Maurizio Mattesini
> (Universidad Complutense de Madrid, Spain)
>
>
> ____________________________________________________________________________________________________________________
>
> >> min_lapw -j "run_lapw -I -fc 1.0 -i 40"
> DSTART ENDS
> 14.203u 0.023s 0:14.23 99.9% 0+0k 0+28064io 0pf+0w
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE END
> MIXER END
> ec cc and fc_conv 1 1 0
> in cycle 2 ETEST: 0 CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE END
> MIXER END
> ec cc and fc_conv 1 1 0
> in cycle 3 ETEST: 0 CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE END
> MIXER END
> ec cc and fc_conv 1 1 0
> in cycle 4 ETEST: .3944800200000000 CTEST: .5283516
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE END
> MIXER END
> ec cc and fc_conv 1 1 1
>
> > stop
> >> (mini) arrived at end -> exit
> Fallback to compatibility mode with "old" save_lapw
> broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct
> files saved under Fe_bcc_222_fm_md_00000000
> running dstart in single mode
> DSTART ENDS
> 0.465u 0.023s 0:00.49 97.9% 0+0k 0+32264io 0pf+0w
> 0.631u 0.026s 0:00.65 100.0% 0+0k 0+28152io 0pf+0w
> clmextrapol_lapw has generated a new Fe_bcc_222_fm_md.clmsum
> *EFG - Error*
>
> > stop error
> >>> (min_lapw) status after run_lapw -I -fc 1.0 -i 40\: 9 -> exit
>
> ____________________________________________________________________________________________________________________
>
> Here the 1st updated struct file with the NaN values that originate the
> EFG - Error:
> Fe bcc (alpha-Fe)
> P 16
> RELA
> 10.779002 10.779002 10.779002 90.000000 90.000000 90.000000
> ATOM -1: X= *NaN* Y= *NaN* Z= *NaN*
> MULT= 1 ISPLIT= 8
> Fe1 NPT= 781 R0=0.00005000 RMT= 2.3200 Z: 26.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X= NaN Y= NaN Z= NaN
> MULT= 1 ISPLIT= 8
> Fe2 NPT= 781 R0=0.00005000 RMT= 2.3200 Z: 26.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X= NaN Y= NaN Z= NaN
> MULT= 1 ISPLIT= 8
> Fe3 NPT= 781 R0=0.00005000 RMT= 2.3200 Z: 26.00000
> …
>
>
> My dayfile:
>
> Calculating Fe_bcc_222_fm_md in
> /home/maurizio/WIEN2k_14.2/Fe-bcc/Fe_bcc_222_fm_md
> using WIEN2k_14.2 (Release 15/10/2014) in /home/maurizio/WIEN2k_14.2
>
>
> start (Mon Jan 26 14:49:43 CET 2015) with lapw0 (40/99 to go)
>
> cycle 1 (Mon Jan 26 14:49:43 CET 2015) (40/99 to go)
>
> > lapw0 (14:49:43) 3.989u 0.040s 0:04.03 99.7% 0+0k 0+368io
> 0pf+0w
>
> > stop error
>
>
> My lapw0.error file:
>
> 'EFG' - max order of QR-alghorithm exceeded
>
> My inM file:
>
> NOSE (NOSE/MOLD /a4))
> 55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)
> 55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)
> 55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)
> 55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)
> 55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)
> 55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)
> 55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)
> 55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)
> 55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)
> 55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)
> 55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)
> 55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)
> 55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)
> 55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)
> 55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)
> 55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)
>
> My starting struct file:
>
> Fe bcc (alpha-Fe)
> P LATTICE,NONEQUIV.ATOMS: 16
> MODE OF CALC=RELA unit=bohr
> 10.779002 10.779002 10.779002 90.000000 90.000000 90.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> Fe1 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.50000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> Fe2 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.00000000 Y=0.50000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> Fe3 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.50000000 Y=0.50000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> Fe4 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.00000000 Y=0.00000000 Z=0.50000000
> MULT= 1 ISPLIT= 8
> Fe5 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.50000000 Y=0.00000000 Z=0.50000000
> MULT= 1 ISPLIT= 8
> Fe6 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.00000000 Y=0.50000000 Z=0.50000000
> MULT= 1 ISPLIT= 8
> Fe7 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -8: X=0.50000000 Y=0.50000000 Z=0.50000000
> MULT= 1 ISPLIT= 8
> Fe8 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -9: X=0.25000000 Y=0.25000000 Z=0.25000000
> MULT= 1 ISPLIT= 8
> Fe9 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -10: X=0.75000000 Y=0.25000000 Z=0.25000000
> MULT= 1 ISPLIT= 8
> Fe10 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -11: X=0.25000000 Y=0.75000000 Z=0.25000000
> MULT= 1 ISPLIT= 8
> Fe11 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -12: X=0.75000000 Y=0.75000000 Z=0.25000000
> MULT= 1 ISPLIT= 8
> Fe12 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -13: X=0.25000000 Y=0.25000000 Z=0.75000000
> MULT= 1 ISPLIT= 8
> Fe13 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -14: X=0.75000000 Y=0.25000000 Z=0.75000000
> MULT= 1 ISPLIT= 8
> Fe14 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -15: X=0.25000000 Y=0.75000000 Z=0.75000000
> MULT= 1 ISPLIT= 8
> Fe15 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -16: X=0.75000000 Y=0.75000000 Z=0.75000000
> MULT= 1 ISPLIT= 8
> Fe16 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1
>
>
>
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