[Wien] ROTDEF error at lapw0 when applying mode distortion

Wed May 16 17:56:33 CEST 2012

  Dear Prof. Blaha, thank you very much for your answer.

The error in case.output0 appears only for the structure with a  
distortion of 0.15 (the second structure). The warnings in nn and  
sgroup take place because the structure has not actually symmetry  
Cmc21, but Fmm2. To do the initialization, I break the symmetry  
slightly, and no warnings appear. Then I remove the distortion and run  
the scf cycle, that is where I get the problem.
Anyway I just took the 0.15 file and initalized directly; I got  
warnings in nn and sgroup; I refused to take the alternative file  
created by sgroup and sent the scf cycle after finishing the  
initialization. I got the same ROTDEF error in the case.outpu0 file.

After reading your reply it seems that for some reason,the program  
does recognize the small distortion of the z position in atom 2

0.5859420   0.7500000   0.5003750

and it does for

0.4140580   0.2500000   0.0003750

can this have something to do with tolerance in sgroup? Maybe other  
reason?

I am using WIEN2k 11 version and default accuracy parameters.

Thank you very much in advance again.

Regards

Urko

El 16/05/2012, a las 16:30, Peter Blaha escribió:

> 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
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> -- 
>
>                                      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/
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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