[Wien] 'symmetry' in 12.1
A nice example of rounding errors in positions introduced by sgroup. I will add patchsymm to init_lapw and give additional hints about possible rounding errors of positions. However, patchsymm can only be active if you accept the struct-file from sgroup (because it needs the symmetry operations). Am 20.09.2012 22:16, schrieb Stefaan Cottenier: 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 withx 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 90.00 90.00162.864562 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=15 Mg1NPT= 781 R0=0.5000 RMT= 1.76 Z: 12.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0. Y=0.5000 Z=0.5000 MULT= 1 ISPLIT=15 Zn1NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 3: X=0.1666 Y=0. Z=0.4999 MULT= 1 ISPLIT=15 Zn2NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 4: X=0.7222 Y=0.5000 Z=0. MULT= 1 ISPLIT=15 Zn3NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 5: X=0. Y=0. Z=0. MULT= 1 ISPLIT=15 Zn4NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 6: X=0.8889 Y=0.5000 Z=0.5001 MULT= 1 ISPLIT=15 Zn5NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 7: X=0.3819 Y=0.3819 Z=0. MULT= 1 ISPLIT=15 O 1NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 8: X=0.9374 Y=0.8819 Z=0.5000 MULT= 1 ISPLIT=15 O 2NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 9: X=0.5485 Y=0.3819 Z=0.4999 MULT= 1 ISPLIT=15 O 3NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 10: X=0.1041 Y=0.8819 Z=0. MULT= 1 ISPLIT=15 O 4NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 11: X=0.7152 Y=0.3819 Z=0. MULT= 1 ISPLIT=15 O 5NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0
[Wien] 'symmetry' in 12.1
ATOM 3: X=0.1666 Y=0. Z=0.4999 to ATOM 3: X=0.1666 Y=0. Z=0.5000 Thanks for this quick solution and all comments. I had used patchsymm previously, but only to correct deviations introduced by min_lapw. And to my experience there were no problems with rounding errors in the very last digit -- it turns out now, however, that this is true for ...6667, but not for .... Stefaan
[Wien] 'symmetry' in 12.1
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 withx 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 90.00 90.00162.864562 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=15 Mg1NPT= 781 R0=0.5000 RMT= 1.76 Z: 12.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0. Y=0.5000 Z=0.5000 MULT= 1 ISPLIT=15 Zn1NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 3: X=0.1666 Y=0. Z=0.4999 MULT= 1 ISPLIT=15 Zn2NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 4: X=0.7222 Y=0.5000 Z=0. MULT= 1 ISPLIT=15 Zn3NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 5: X=0. Y=0. Z=0. MULT= 1 ISPLIT=15 Zn4NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 6: X=0.8889 Y=0.5000 Z=0.5001 MULT= 1 ISPLIT=15 Zn5NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 7: X=0.3819 Y=0.3819 Z=0. MULT= 1 ISPLIT=15 O 1NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 8: X=0.9374 Y=0.8819 Z=0.5000 MULT= 1 ISPLIT=15 O 2NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 9: X=0.5485 Y=0.3819 Z=0.4999 MULT= 1 ISPLIT=15 O 3NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 10: X=0.1041 Y=0.8819 Z=0. MULT= 1 ISPLIT=15 O 4NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 11: X=0.7152 Y=0.3819 Z=0. MULT= 1 ISPLIT=15 O 5NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 12: X=0.27078889 Y=0.8819 Z=0.5001 MULT= 1 ISPLIT=15 O 6NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000
[Wien] 'symmetry' in 12.1
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 withx 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 90.00 90.00162.864562 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=15 Mg1NPT= 781 R0=0.5000 RMT= 1.76 Z: 12.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0. Y=0.5000 Z=0.5000 MULT= 1 ISPLIT=15 Zn1NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 3: X=0.1666 Y=0. Z=0.4999 MULT= 1 ISPLIT=15 Zn2NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 4: X=0.7222 Y=0.5000 Z=0. MULT= 1 ISPLIT=15 Zn3NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 5: X=0. Y=0. Z=0. MULT= 1 ISPLIT=15 Zn4NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 6: X=0.8889 Y=0.5000 Z=0.5001 MULT= 1 ISPLIT=15 Zn5NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 7: X=0.3819 Y=0.3819 Z=0. MULT= 1 ISPLIT=15 O 1NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 8: X=0.9374 Y=0.8819 Z=0.5000 MULT= 1 ISPLIT=15 O 2NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 9: X=0.5485 Y=0.3819 Z=0.4999 MULT= 1 ISPLIT=15 O 3NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 10: X=0.1041 Y=0.8819 Z=0. MULT= 1 ISPLIT=15 O 4NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 11: X=0.7152 Y=0.3819 Z=0. MULT= 1 ISPLIT=15 O 5NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000
[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=0.1666 Y=0. Z=0.4999 to ATOM 3: X=0.1666 Y=0. Z=0.5000 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 withx 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 90.00 90.00162.864562 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=15 Mg1NPT= 781 R0=0.5000 RMT= 1.76 Z: 12.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0. Y=0.5000 Z=0.5000 MULT= 1 ISPLIT=15 Zn1NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 3: X=0.1666 Y=0. Z=0.4999 MULT= 1 ISPLIT=15 Zn2NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 4: X=0.7222 Y=0.5000 Z=0. MULT= 1 ISPLIT=15 Zn3NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 5: X=0. Y=0. Z=0. MULT= 1 ISPLIT=15 Zn4NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 6: X=0.8889 Y=0.5000 Z=0.5001 MULT= 1 ISPLIT=15 Zn5NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 7: X=0.3819 Y=0.3819 Z=0. MULT= 1 ISPLIT=15 O 1NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 8: X=0.9374 Y=0.8819 Z=0.5000 MULT= 1 ISPLIT=15 O 2NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 9: X=0.5485 Y=0.3819 Z=0.4999 MULT= 1 ISPLIT=15 O 3NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 10: X=0.1041 Y=0.8819 Z=0. MULT= 1 ISPLIT=15 O 4NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0
[Wien] 'symmetry' in 12.1
Nice catch. On Thu, Sep 20, 2012 at 3:55 PM, Gavin Abo gsabo at crimson.ua.edu wrote: 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=0.1666 Y=0. Z=0.4999 to ATOM 3: X=0.1666 Y=0. Z=0.5000 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 withx 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 90.00 90.00162.864562 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=15 Mg1NPT= 781 R0=0.5000 RMT= 1.76 Z: 12.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0. Y=0.5000 Z=0.5000 MULT= 1 ISPLIT=15 Zn1NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 3: X=0.1666 Y=0. Z=0.4999 MULT= 1 ISPLIT=15 Zn2NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 4: X=0.7222 Y=0.5000 Z=0. MULT= 1 ISPLIT=15 Zn3NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 5: X=0. Y=0. Z=0. MULT= 1 ISPLIT=15 Zn4NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 6: X=0.8889 Y=0.5000 Z=0.5001 MULT= 1 ISPLIT=15 Zn5NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 7: X=0.3819 Y=0.3819 Z=0. MULT= 1 ISPLIT=15 O 1NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 8: X=0.9374 Y=0.8819 Z=0.5000 MULT= 1 ISPLIT=15 O 2NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 9: X=0.5485 Y=0.3819 Z=0.4999 MULT= 1 ISPLIT=15 O 3NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 10: X=0.1041 Y=0.8819 Z=0.
[Wien] 'symmetry' in 12.1
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 gs...@crimson.ua.edu Reply-To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at List-Post: wien@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=0.1666 Y=0. Z=0.4999 to ATOM 3: X=0.1666 Y=0. Z=0.5000 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 withx 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 90.00 90.00162.864562 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=15 Mg1NPT= 781 R0=0.5000 RMT= 1.76 Z: 12.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0. Y=0.5000 Z=0.5000 MULT= 1 ISPLIT=15 Zn1NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 3: X=0.1666 Y=0. Z=0.4999 MULT= 1 ISPLIT=15 Zn2NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 4: X=0.7222 Y=0.5000 Z=0. MULT= 1 ISPLIT=15 Zn3NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 5: X=0. Y=0. Z=0. MULT= 1 ISPLIT=15 Zn4NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 6: X=0.8889 Y=0.5000 Z=0.5001 MULT= 1 ISPLIT=15 Zn5NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 7: X=0.3819 Y=0.3819 Z=0. MULT= 1 ISPLIT=15 O 1NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 8: X=0.9374 Y=0.8819 Z=0.5000
[Wien] 'symmetry' in 12.1
gamma not equal 90 Not a problem. In this case, the lattice angle gamma = alpha(3) = 162.864562 degrees (monoclinic: alpha = 90, beta = 90, gamma not equal 90). alpha(3) .gt. 91.0; reset to 90.1 This informs that x symmetry changes the value of gamma from the 162.864562 to 90.1 for its internal calculations (SRC_symmetry/rstruc.f). Someone else would have to comment on why symmetry uses 90.1 for this lattice type. On 9/20/2012 4:05 PM, Zhu, Jianxin wrote: 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.
