[Wien] 'symmetry' in 12.1
Zhu, Jianxin
jxzhu at lanl.gov
Fri Sep 21 00:05:47 CEST 2012
After I run "x patchsymm" and rename test.struct_new to test.struct, and
then run "x symmetry", I get the following
>x symmetry
gamma not equal 90
alpha(3) .gt. 91.0; reset to 90.1
0.002u 0.005s 0:00.02 0.0% 0+0k 0+1io 0pf+0w
What does the above info mean?
The original (copied/pasted out of the Stefan's message) and the one
renamed from test.struct_new are attached here.
-----Original Message-----
From: Gavin Abo <gsabo at crimson.ua.edu>
Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Date: Thu, 20 Sep 2012 14:55:44 -0600
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] 'symmetry' in 12.1
>In the directory with the struct file, run in a terminal:
>
>x patchsymm
>
>You can rename "case.struct_new" to "case.struct" and use it. Compare
>the old and new "case.struct". You should see that it corrects for
>example:
>
>ATOM 3: X=0.16666666 Y=0.00000000 Z=0.49999999
>
>to
>
>ATOM 3: X=0.16666666 Y=0.00000000 Z=0.50000000
>
>On 9/20/2012 2:33 PM, Parker, David S. wrote:
>> I see this same error frequently and simply run init for these cases
>>using
>> the 10 version, this can then be run on scf with the 12 version. It
>>tends
>> to show up in supercell type calculations. All the best, David Parker
>>
>> On 9/20/12 4:16 PM, "Stefaan Cottenier" <Stefaan.Cottenier at UGent.be>
>>wrote:
>>
>>> Dear wien2k community,
>>>
>>> I run into problems with the symmetry program in version 12.1.
>>> Hereafter, you'll find a case.struct (a 3x1x1 ZnO supercell with one Mg
>>> impurity at a Zn site) which was produced by 'x supercell' and treated
>>> by 'x sgroup'.
>>>
>>> In version 12.1, this structure file produces error messages in
>>> case.outputs:
>>>
>>> ---------- ERROR ------------------
>>> ERROR: (multiplicity of atom 9 )*(number of
>>> pointgroup-operations)
>>> ERROR: is NOT = (number of spacegroup-operations)
>>> ERROR: MULT: 1 ISYM: 1 NSYM 2
>>> ERROR: Check your struct file with x sgroup
>>> ---------- ERROR ------------------
>>>
>>> There is no suspicious message in the compile.msg for symmetry, and no
>>> other warnings or errors are produced.
>>>
>>> The same case.struct runs fine in 10.1, and produces a 'negative
>>> position in rstruc -- please report' message in version 11.1.
>>>
>>> Does someone get similar problems with this case.struct and wien2k
>>>12.1?
>>> Or is it due to a local installation problem?
>>>
>>> The file hereafter is the smallest one I could find that gives this
>>> problem. Put it in an empty directory, run 'x symmetry' and inspect
>>> case.outputs -- that should produce the error (if at all).
>>>
>>> Thanks for testing,
>>> Stefaan
>>>
>>> blebleble
>>> CXZ LATTICE,NONEQUIV.ATOMS: 12 8 Cm
>>> MODE OF CALC=RELA unit=bohr
>>> 31.911957 33.394298 6.141459 90.000000 90.000000162.864562
>>> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
>>> MULT= 1 ISPLIT=15
>>> Mg1 NPT= 781 R0=0.00005000 RMT= 1.76 Z: 12.0
>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>>> 0.0000000 1.0000000 0.0000000
>>> 0.0000000 0.0000000 1.0000000
>>> ATOM 2: X=0.55555555 Y=0.50000000 Z=0.50000000
>>> MULT= 1 ISPLIT=15
>>> Zn1 NPT= 781 R0=0.00005000 RMT= 1.87 Z: 30.0
>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>>> 0.0000000 1.0000000 0.0000000
>>> 0.0000000 0.0000000 1.0000000
>>> ATOM 3: X=0.16666666 Y=0.00000000 Z=0.49999999
>>> MULT= 1 ISPLIT=15
>>> Zn2 NPT= 781 R0=0.00005000 RMT= 1.87 Z: 30.0
>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>>> 0.0000000 1.0000000 0.0000000
>>> 0.0000000 0.0000000 1.0000000
>>> ATOM 4: X=0.72222222 Y=0.50000000 Z=0.00000000
>>> MULT= 1 ISPLIT=15
>>> Zn3 NPT= 781 R0=0.00005000 RMT= 1.87 Z: 30.0
>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>>> 0.0000000 1.0000000 0.0000000
>>> 0.0000000 0.0000000 1.0000000
>>> ATOM 5: X=0.33333333 Y=0.00000000 Z=0.00000000
>>> MULT= 1 ISPLIT=15
>>> Zn4 NPT= 781 R0=0.00005000 RMT= 1.87 Z: 30.0
>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>>> 0.0000000 1.0000000 0.0000000
>>> 0.0000000 0.0000000 1.0000000
>>> ATOM 6: X=0.88888889 Y=0.50000000 Z=0.50000001
>>> MULT= 1 ISPLIT=15
>>> Zn5 NPT= 781 R0=0.00005000 RMT= 1.87 Z: 30.0
>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>>> 0.0000000 1.0000000 0.0000000
>>> 0.0000000 0.0000000 1.0000000
>>> ATOM 7: X=0.38190000 Y=0.38190000 Z=0.00000000
>>> MULT= 1 ISPLIT=15
>>> O 1 NPT= 781 R0=0.00010000 RMT= 1.66 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=0.93745555 Y=0.88190000 Z=0.50000000
>>> MULT= 1 ISPLIT=15
>>> O 2 NPT= 781 R0=0.00010000 RMT= 1.66 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 9: X=0.54856666 Y=0.38190000 Z=0.49999999
>>> MULT= 1 ISPLIT=15
>>> O 3 NPT= 781 R0=0.00010000 RMT= 1.66 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 10: X=0.10412222 Y=0.88190000 Z=0.00000000
>>> MULT= 1 ISPLIT=15
>>> O 4 NPT= 781 R0=0.00010000 RMT= 1.66 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 11: X=0.71523333 Y=0.38190000 Z=0.00000000
>>> MULT= 1 ISPLIT=15
>>> O 5 NPT= 781 R0=0.00010000 RMT= 1.66 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 12: X=0.27078889 Y=0.88190000 Z=0.50000001
>>> MULT= 1 ISPLIT=15
>>> O 6 NPT= 781 R0=0.00010000 RMT= 1.66 Z: 8.0
>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>>> 0.0000000 1.0000000 0.0000000
>>> 0.0000000 0.0000000 1.0000000
>>> 2 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
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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