[Wien] ROTDEF error at lapw0 when applying mode distortion

Wed May 16 16:30:41 CEST 2012

Well, you seem to trick WIEN's symmetry anyway, at least none of the programs nn and sgroup "pass" your struct files
without error.

Anyway, if one knows what one does, this can still be ok. The problem is, I cannot verify your error message

 > 'ROTDEF' - no symmetry operation found.
 > 'ROTDEF' - for jatom, index 2 4
 > 'ROTDEF' - atomposition of jatom 0.5859420 0.7500000 0.5000000
 > 'ROTDEF' - atomposition of index 0.4140580 0.2500000 0.0003750

with the 3 struct files you included.

And it seems rather clear, that in the struct file which fails (not the one in your mail !!!) you have
an error in your positions:

Your "undistorted struct file has:
 > ATOM -2: X=0.58594200 Y=0.75000000 Z=0.50000000
 > MULT= 4 ISPLIT= 8
 > ATOM -2:X= 0.41405800 Y=0.25000000 Z=0.00000000
 > ATOM -2:X= 0.41405800 Y=0.75000000 Z=0.50000000
 > ATOM -2:X= 0.58594200 Y=0.25000000 Z=0.00000000

while the one which is supposed to show the error has:
 > ATOM -2: X=0.58594200 Y=0.75000000 Z=0.50037500
 > MULT= 4 ISPLIT= 8
 > ATOM -2:X= 0.41405800 Y=0.25000000 Z=0.00037500
 > ATOM -2:X= 0.41405800 Y=0.75000000 Z=0.50037500
 > ATOM -2:X= 0.58594200 Y=0.25000000 Z=0.00037500

Your error (see above) gives z-position 0.5 and 0.000375, and of course for this "mix" you should get an error,
as it seems that only one of the 2(or 4) positions has got modified in your struct file.

Am 16.05.2012 12:31, schrieb urko petralanda holguin:
> Dear wien2k users,
>
> I am trying to do a frozen phonon calculation in SBN (SrBi2Nb2Ta9). When I try to calculate energies of the system with distortions proportional to the (polar) mode gm5, some
> problems appear. To perform the initialization I apply the high symmetry system (I4/mmm) a very small distortion, getting a Cmc21 (group 36) structure (I use this low symmetry
> configuraiton to be able to compare energies with other mode distortions at the end). After initializing, I remove this small distortion and then create the distorted struct files
> for different amplitudes of the mode, alongside the corresponding fphonons.job file.
>
> The calculation starts fine, reaching convergence in the energy calculation of the 0.00 (no distortion) case, but when jumping to the first distorted case it stops, giving the
> following error
>
> [urko at lcpxdf gm5th2]$ cat lapw0.error
> ** Error in Parallel lapw0
> ** lapw0 STOPPED at lun may 14 22:09:46 CEST 2012
> ** check ERROR FILES!
>
> The STDOUT file shows something like:
>
> [urko at lcpxdf gm5th2]$ tail -10 STDOUT
> 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 gm5th2_mode__0.00
> ROTDEF - Error
> cat: No match.
>
>  > stop error
> ERROR status in gm5th2_mode__0.15
>
> And the output files with errors are:
>
> [urko at lcpxdf gm5th2]$ cat gm5th2.output0
> 'ROTDEF' - no symmetry operation found.
> 'ROTDEF' - for jatom, index 2 4
> 'ROTDEF' - atomposition of jatom 0.5859420 0.7500000 0.5000000
> 'ROTDEF' - atomposition of index 0.4140580 0.2500000 0.0003750
>
>
> After getting this error, I decided to try to run scf cycles for each distortion in different directories. I took a file with an amplitude of distortion of 0.15 angstroms and
> another one with an amplitude of 0.30. As expected, the first one gave the same ROTDEF ERROR in STDOUT, and in case.output0 but the second one (amplitude of 0.30) WENT FINE,
> reaching convergence. No errors appeared in the output or STDOUT files in this latter case.This makes me think that the problem arises for structures near high symmetry.
>
> The rest of the relevant parameters I use are: RKmax=6.5; 27 k points (div: 5 5 5). I attach the fphonons.job file, where the kind of run_lapw calculation is shown.
>
> I would be very grateful if you could give me some clue on the problem. Thank you in advance.
>
> Attached are 3 struct files: non distorted one, structure with a distorion of 0.15 angstom and distorted 0.30 angstrom and the fphonons.job file
>
> [urko at lcpxdf gm5th2]$ more gm5th2_mode__0.00.struct
> Title
> CXY LATTICE,NONEQUIV.ATOMS: 836_Cmc21
> MODE OF CALC=RELA unit=bohr
> 47.455577 10.425907 10.425907 90.000000 90.000000 90.000000
> ATOM -1: X=0.50000000 Y=0.75000000 Z=0.00000000
> MULT= 2 ISPLIT= 8
> ATOM -1:X= 0.50000000 Y=0.25000000 Z=0.50000000
> Sr NPT= 781 R0=0.00010000 RMT= 2.2600 Z: 38.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> ATOM -2: X=0.58594200 Y=0.75000000 Z=0.50000000
> MULT= 4 ISPLIT= 8
> ATOM -2:X= 0.41405800 Y=0.25000000 Z=0.00000000
> ATOM -2:X= 0.41405800 Y=0.75000000 Z=0.50000000
> ATOM -2:X= 0.58594200 Y=0.25000000 Z=0.00000000
> Nb NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 41.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.70001300 Y=0.75000000 Z=0.00000000
> MULT= 4 ISPLIT= 8
> ATOM -3:X= 0.29998700 Y=0.25000000 Z=0.50000000
> ATOM -3:X= 0.29998700 Y=0.75000000 Z=0.00000000
> ATOM -3:X= 0.70001300 Y=0.25000000 Z=0.50000000
> Bi NPT= 781 R0=0.00010000 RMT= 2.2600 Z: 83.0
> 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=0.75000000 Z=0.50000000
> MULT= 2 ISPLIT= 8
> ATOM -4:X= 0.50000000 Y=0.25000000 Z=0.00000000
> O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> ATOM -5: X=0.66140700 Y=0.75000000 Z=0.50000000
> MULT= 4 ISPLIT= 8
> ATOM -5:X= 0.33859300 Y=0.25000000 Z=0.00000000
> ATOM -5:X= 0.33859300 Y=0.75000000 Z=0.50000000
> ATOM -5:X= 0.66140700 Y=0.25000000 Z=0.00000000
> O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.25000000 Y=0.00000000 Z=0.25000000
> MULT= 4 ISPLIT= 8
> ATOM -6:X= 0.75000000 Y=0.00000000 Z=0.75000000
> ATOM -6:X= 0.75000000 Y=0.00000000 Z=0.25000000
> ATOM -6:X= 0.25000000 Y=0.00000000 Z=0.75000000
> O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.57697100 Y=0.00000000 Z=0.25000000
> MULT= 4 ISPLIT= 8
> ATOM -7:X= 0.42302900 Y=0.00000000 Z=0.75000000
> ATOM -7:X= 0.42302900 Y=0.00000000 Z=0.25000000
> ATOM -7:X= 0.57697100 Y=0.00000000 Z=0.75000000
> O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -8: X=0.57697100 Y=0.50000000 Z=0.75000000
> MULT= 4 ISPLIT= 8
> ATOM -8:X= 0.42302900 Y=0.50000000 Z=0.25000000
> ATOM -8:X= 0.42302900 Y=0.50000000 Z=0.75000000
> ATOM -8:X= 0.57697100 Y=0.50000000 Z=0.25000000
> O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 8 NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0-1 0.00000000
> 1
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 2
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0-1 0.00000000
> 3
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 4
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.50000000
> 5
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.50000000
> 6
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.50000000
> 7
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.50000000
> 8
>
> ****************************
> ****************************
>
> [urko at lcpxdf gm5th2]$ more 015/015.struct
> Title
> CXY LATTICE,NONEQUIV.ATOMS: 836_Cmc21
> MODE OF CALC=RELA unit=bohr
> 47.455577 10.425907 10.425907 90.000000 90.000000 90.000000
> ATOM -1: X=0.50000000 Y=0.75000000 Z=0.99862000
> MULT= 2 ISPLIT= 8
> ATOM -1:X= 0.50000000 Y=0.25000000 Z=0.49862000
> Sr NPT= 781 R0=0.00010000 RMT= 2.2600 Z: 38.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> ATOM -2: X=0.58594200 Y=0.75000000 Z=0.50037500
> MULT= 4 ISPLIT= 8
> ATOM -2:X= 0.41405800 Y=0.25000000 Z=0.00037500
> ATOM -2:X= 0.41405800 Y=0.75000000 Z=0.50037500
> ATOM -2:X= 0.58594200 Y=0.25000000 Z=0.00037500
> Nb NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 41.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.70001300 Y=0.75000000 Z=0.99074500
> MULT= 4 ISPLIT= 8
> ATOM -3:X= 0.29998700 Y=0.25000000 Z=0.49074500
> ATOM -3:X= 0.29998700 Y=0.75000000 Z=0.99074500
> ATOM -3:X= 0.70001300 Y=0.25000000 Z=0.49074500
> Bi NPT= 781 R0=0.00010000 RMT= 2.2600 Z: 83.0
> 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=0.75000000 Z=0.50438000
> MULT= 2 ISPLIT= 8
> ATOM -4:X= 0.50000000 Y=0.25000000 Z=0.00438000
> O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> ATOM -5: X=0.66140700 Y=0.75000000 Z=0.50367500
> MULT= 4 ISPLIT= 8
> ATOM -5:X= 0.33859300 Y=0.25000000 Z=0.00367500
> ATOM -5:X= 0.33859300 Y=0.75000000 Z=0.50367500
> ATOM -5:X= 0.66140700 Y=0.25000000 Z=0.00367500
> O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.25000000 Y=0.00000000 Z=0.24452500
> MULT= 4 ISPLIT= 8
> ATOM -6:X= 0.75000000 Y=0.00000000 Z=0.74452500
> ATOM -6:X= 0.75000000 Y=0.00000000 Z=0.24452500
> ATOM -6:X= 0.25000000 Y=0.00000000 Z=0.74452500
> O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.57697100 Y=0.00103500 Z=0.25459000
> MULT= 4 ISPLIT= 8
> ATOM -7:X= 0.42302900 Y=0.99896500 Z=0.75459000
> ATOM -7:X= 0.42302900 Y=0.00103500 Z=0.25459000
> ATOM -7:X= 0.57697100 Y=0.99896500 Z=0.75459000
> O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -8: X=0.57697100 Y=0.50103500 Z=0.75459000
> MULT= 4 ISPLIT= 8
> ATOM -8:X= 0.42302900 Y=0.49896500 Z=0.25459000
> ATOM -8:X= 0.42302900 Y=0.50103500 Z=0.75459000
> ATOM -8:X= 0.57697100 Y=0.49896500 Z=0.25459000
> O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 8 NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0-1 0.00000000
> 1
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 2
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0-1 0.00000000
> 3
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 4
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.50000000
> 5
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.50000000
> 6
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.50000000
> 7
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.50000000
> 8
>
> ****************************
> ****************************
>
> [urko at lcpxdf gm5th2]$ more 030/030.struct
> Title
> CXY LATTICE,NONEQUIV.ATOMS: 836_Cmc21
> MODE OF CALC=RELA unit=bohr
> 47.455577 10.425907 10.425907 90.000000 90.000000 90.000000
> ATOM -1: X=0.50000000 Y=0.75000000 Z=0.99724000
> MULT= 2 ISPLIT= 8
> ATOM -1:X= 0.50000000 Y=0.25000000 Z=0.49724000
> Sr NPT= 781 R0=0.00010000 RMT= 2.2600 Z: 38.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> ATOM -2: X=0.58594200 Y=0.75000000 Z=0.50075000
> MULT= 4 ISPLIT= 8
> ATOM -2:X= 0.41405800 Y=0.25000000 Z=0.00075000
> ATOM -2:X= 0.41405800 Y=0.75000000 Z=0.50075000
> ATOM -2:X= 0.58594200 Y=0.25000000 Z=0.00075000
> Nb NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 41.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.70001300 Y=0.75000000 Z=0.98149000
> MULT= 4 ISPLIT= 8
> ATOM -3:X= 0.29998700 Y=0.25000000 Z=0.48149000
> ATOM -3:X= 0.29998700 Y=0.75000000 Z=0.98149000
> ATOM -3:X= 0.70001300 Y=0.25000000 Z=0.48149000
> Bi NPT= 781 R0=0.00010000 RMT= 2.2600 Z: 83.0
> 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=0.75000000 Z=0.50876000
> MULT= 2 ISPLIT= 8
> ATOM -4:X= 0.50000000 Y=0.25000000 Z=0.00876000
> O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> ATOM -5: X=0.66140700 Y=0.75000000 Z=0.50735000
> MULT= 4 ISPLIT= 8
> ATOM -5:X= 0.33859300 Y=0.25000000 Z=0.00735000
> ATOM -5:X= 0.33859300 Y=0.75000000 Z=0.50735000
> ATOM -5:X= 0.66140700 Y=0.25000000 Z=0.00735000
> O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.25000000 Y=0.00000000 Z=0.23905000
> MULT= 4 ISPLIT= 8
> ATOM -6:X= 0.75000000 Y=0.00000000 Z=0.73905000
> ATOM -6:X= 0.75000000 Y=0.00000000 Z=0.23905000
> ATOM -6:X= 0.25000000 Y=0.00000000 Z=0.73905000
> O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.57697100 Y=0.00207000 Z=0.25918000
> MULT= 4 ISPLIT= 8
> ATOM -7:X= 0.42302900 Y=0.99793000 Z=0.75918000
> ATOM -7:X= 0.42302900 Y=0.00207000 Z=0.25918000
> ATOM -7:X= 0.57697100 Y=0.99793000 Z=0.75918000
> O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -8: X=0.57697100 Y=0.50207000 Z=0.75918000
> MULT= 4 ISPLIT= 8
> ATOM -8:X= 0.42302900 Y=0.49793000 Z=0.25918000
> ATOM -8:X= 0.42302900 Y=0.50207000 Z=0.75918000
> ATOM -8:X= 0.57697100 Y=0.49793000 Z=0.25918000
> O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 8 NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0-1 0.00000000
> 1
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 2
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0-1 0.00000000
> 3
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 4
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.50000000
> 5
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.50000000
> 6
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.50000000
> 7
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.50000000
> 8
>
> *************************************
> *************************************
>
> [urko at lcpxdf gm5th2]$ more fphonons.job
> #!/bin/csh -f
> # Modify this script according to your needs:
> # Uncomment one of the lines ...
> # Change run_lapw to runsp_lapw or use different convergence criterium
> # Change save_lapw -d XXX
>
> #cd DIR #do not uncomment or delete this line!
>
> cp gm5th2.struct gm5th2_initial.struct #backup
>
> foreach i (\
> gm5th2_mode__0.00 \
> gm5th2_mode__0.15 \
> gm5th2_mode__0.30 \
> gm5th2_mode__0.45 \
> gm5th2_mode__0.60 \
> gm5th2_mode__0.75 \
> gm5th2_mode__0.90 \
> gm5th2_mode__1.05 \
> gm5th2_mode__1.20 \
> gm5th2_mode__1.40 \
> gm5th2_mode__1.60 \
> )
> cp $i.struct gm5th2.struct
> # cp $i.clmsum gm5th2.clmsum
> # x dstart
> # run_lapw -ec 0.0001 -in1new 3 -in1orig -renorm
> run_lapw -p -i 60 -ec 0.0001 -fc 0.1
> set stat = $status
> if ($stat) then
> echo ERROR status in $i
> exit 1
> endif
> save_lapw $i
> # save_lapw -f -d XXX $i
> end
> cp gm5th2_initial.struct gm5th2.struct #restore
>
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> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
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    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------