[Wien] ROTDEF error at lapw0 when applying mode distortion

urko petralanda holguin upetralanda001 at ikasle.ehu.es
Fri May 18 12:02:37 CEST 2012


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



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