[Wien] NOSE thermostat (NaN & EFG - Error)
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Jan 29 09:42:55 CET 2015
I don't quite understand why you send the same mail again ?
I guess I answered to you (the mailing list) and explained all the
"errors" you made for such a MD calculation.
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2015-January/022270.html
If these errors persist in a "good" calculation too, I'm willing to look
into it.
On 01/28/2015 03:21 PM, Maurizio Mattesini 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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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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