[Wien] ROTDEF error at lapw0 when applying mode distortion

Fri May 18 12:08:34 CEST 2012

Now you send another error message and problem.

How should I know whats going on.

You need to supply both, the error message AND the corresponding struct file.

In WIEN2k_11 there is an additional "check" of your struct file, which was not available in
earlier versions. I believe, your struct file is wrong.

Am 18.05.2012 12:02, schrieb urko petralanda holguin:
> Dear Prof. Blaha and users,
>
> I have checked the struct files and repeated the calculation in different new directories, and the same error keeps on existing. The scf0 file looks like:
>
> [urko at lcpxdf 015]$ more 015.scf0
>
>
> ---------
> :ITE001: 1. ITERATION
> ---------
>
> :WARN : Symmetrized positions differ from original ones
> OLD 0.5859420000000 0.7500000000000 0.5003750000000
> Average 0.5859420000000 0.7500000000000 0.5000000000000 2 3
> :WARN : Symmetrized positions differ from original ones
> OLD 0.4140580000000 0.7500000000000 0.5003750000000
> Average 0.4140580000000 0.7500000000000 0.5000000000000 2 5
>
> I have run a calculation using exactly the same struct file in an older wien2k version (8.3), and the problem did not appear. I am using version 11.1 currently.
>
> Thank you in advance for any clue,
>
> Best regards
>
> Urko
>
> El 17/05/2012, a las 8:11, Peter Blaha escribió:
>
>> No, you did not read my reply correctly.
>>
>> I was saying that even with your distorted struct file (0.15) I do NOT get a rotdef error.
>>
>> Furthermore, in your first email you sent the following 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
>>
>> And this indicates that your struct file was wrong and it was NOT the one you attached in a later email.
>> The error gives z positions of 0.5000000 and 0.0003750 and of course for these two positions
>> there is no symmetry operation.
>>
>> For the correctly distorted structure, the z coordinates should read: 0.5003750 and 0.0003750
>>
>> Check again how exactly the rotdef error looks like.
>> Check the corresponding struct file and compare their positions.
>> Check the symmetry operations in your struct file. You should find a operation
>> which transfers the two atoms into each other.
>>
>> Am 16.05.2012 17:56, schrieb urko petralanda holguin:
>>> 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
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>> --
>> -----------------------------------------
>> Peter Blaha
>> Inst. Materials Chemistry, TU Vienna
>> Getreidemarkt 9, A-1060 Vienna, Austria
>> Tel: +43-1-5880115671
>> Fax: +43-1-5880115698
>> email: pblaha at theochem.tuwien.ac.at
>> -----------------------------------------
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> _______________________________________________
> 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/
--------------------------------------------------------------------------