[Wien] NOSE thermostat (NaN & EFG - Error)
Maurizio Mattesini
maurizio.mattesini at gmail.com
Wed Jan 28 15:21:15 CET 2015
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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