[Wien] f orbitals
Dear Gavin I wouldn't know! Dr. Peter didn't bother to give me a full answer- just to use the UG. Still waiting for your HELP! YOU DID YOUR BEST; also the problem that I had was indeed conected to the browser, as you suspected Victor 2012/9/19 Gavin Abo gsabo at crimson.ua.edu In Wien2k 12.1, $WIENROOT/SRC_qtl/ltext.f contains the following line: txt(3,2)=' f,x3-3xy2,y3-3yx2,z(x2-y2),xyz,xz2,yz2,z3, real basis ' Is this the general set for f-orbitals, it looks like it? ltext.f seems to be unused code. Instead, $WIENROOT/SRC_qtl/qtltext.f is used, which contains: txt(3,2)='f,A2,x(T1),y(T1),z(T1),ksi(T2),eta(T2),zeta(T2), real basis ' ... txf(1)=' A2=xyz x(T1)=x(x2-3r2/5) y(T1)=y(y2-3r2/5) z(T1)=z(z2-3r2/5) ' txf(2)=' ksi(T2)=x(y2-z2) eta(T2)=y(z2-y2) zeta(T2)=z(x2-y2)' This should be used for l=3 and qsplit=2. In $WIENROOT/SRC_qtl/QTL-tehnical-report.pdf, it mentions octahedral potential. Would it be proper terminology to call this the octahedral set for f-orbitals that the program outputs? Does this mean that the Wien2k code currently does not output the cubic set? The following site has equations (cubic general set) for the 5f orbitals that might be of interest: http://winter.group.shef.ac.uk/orbitron/AOs/5f/equations.html Sorry for giving more questions than answers. The topic is currently beyond by current understanding, but hopefully it will provide some insight. On 9/18/2012 11:44 AM, Viktor Zano wrote: Hi As I said, I used the program QTL (and not lapw2 -qtl) The automatic ISPLIT was -2. Sorry, I read the manual and I couldn't find it. I spent few weeks and still don't have a clue! So again I ask your help 2012/9/17 Peter Blaha pblaha at theochem.tuwien.ac.at Don't play with ISPLIT. Leave it as set during initialization. You should use the program QTL (and not lapw2 -qtl) and its input file case.inq Read the UG. Am 16.09.2012 13:34, schrieb Viktor Zano: Dear Wien2k users I'm trying to find the DOS of the 5f orbitals for cubic set (whole 7 of them: 5fy^3, 5fz^3, 5fx^3, 5fx(z^2-y^2), 5fy(z^2-x^2), 5fz(x^2-y^2), 5fxyz). Attached the struc file (UAl3_new4.struc). The QTL calculates special partial charge, and through it a proper input file (*.int). I couldn't find how to do it using qtl. Both Wien2k manual and other users didn't help. I used different QSPLIT, which didn't help. qsplit=-2 ATOM U: 1 tot,s,p,d,d-eg,d-t2g,f,A2,T1,T2, ATOM Al: 2 tot,s,p,pxy,pz, qsplit=-1 ATOM U: 1 tot,s,p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), d,d3/2(-3/2),,,d3/2(3/2),(d5/2)(-5/2),d5/2(5/2),f,f5/2(-5/2),f5/2(5/2),f7/2(-7/2),,,f7/2(7/2), ATOM Al: 2 tot,s,p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), qsplit=0 ATOM U: 1 tot,s,p,p1/2,p3/2,d,d3/2,d5/2,f,f5/2,f7/2, ATOM Al: 2 tot,s,p,p1/2,p3/2 qsplit=1 ATOM U: 1 tot,s,p,(1;-1),(1;0),(1;1),d,(2;-2),(2;-1),(2;0),(2;1),(2;2),f,(3;-3),(3;-2),(3;-1),(3;0),(3;1),(3;2),(3;3), ATOM Al: 2 tot,s,p,(1;-1),(1;0),(1;1), qsplit=2 ATOM U: 1 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,f,A2,x(T1),y(T1),z(T1),ksi(T2),eta(T2),zeta(T2), ATOM Al: 2 tot,s,p,px,py,pz, qsplit=3 ATOM U: 1 tot,s,p,pxy,pz,d,dz2,d(x2-y2),d(yz+xz),dxy,f,A2,[x(T1)+y(T1)],z(T1),[ksi(T2)+eta(T2)],zeta(T2), ATOM Al: 2 tot,s,p,pxy,pz, qsplit=4 ATOM U: 1 tot,s,p,pxy,pz,d,dz2,d[(x2-y2)+xy],d[yz+xz],f,A2+zeta(T2),x(T1)+ksi(T2),y(T1)+eta(T2),z(T1), ATOM Al: 2 tot,s,p,pxy,pz, qsplit=5 ATOM U: 1 tot,s,p,d,d-eg,d-t2g,f,A2,T1,T2, ATOM Al: 2 tot,s,p, qsplit=88 ATOM U: 1 tot,s,p,d,f,xdos(i,i),i=1,lxdos2) ATOM Al: 2 tot,s,p,d,f,xdos(i,i),i=1,lxdos2) qsplit=99 ATOM U: 1 tot,s,p,d,f,xdos(i,j),j=1,i),i=1,lxdos2) ATOM Al: 2 tot,s,p,d,f,xdos(i,j),j=1,i),i=1,lxdos2) Please help, Victor -- - 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120919/4adf5206/attachment.htm
[Wien] case.inhf
Dear Prof. Tran Thank you very much for your replay. But? Could you please explain to me how can I find the number of partially occupied band in case.scf? I can not find any explanation in the UG. Best Regards Ali From: tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Wednesday, September 19, 2012 1:06 PM Subject: Re: [Wien] case.inhf Why not, but I think that it is not really more simple than just looking at the number n_occ of (partially) occupied bands in case.scf and choosing nband = n_occ + a few more bands. But remember that nband in case.inhf is a parameter (similar to R*K_max) which has to be tested. One last thing: the purpose of nband in case.in1 is not at all the same as nband in case.inhf. F. Tran On Wed, 19 Sep 2012, ali ghafari wrote: Dear Prof. Blaha For hybrid functionals case.inhf is necessary as discussed in the UG on pages 49 and 97. But the value of nband' at case.inhf is confusing. on the page 97 of UG has mentioned ? nband should be at least equal to the number of (partially) occupied bands plus one. While at the line 5 of case.in1 the value of nband is automatically determined ( UG page 102) by ?? nband = ne ? 2.0 + 5 which is number of eigenvalues. Can we consider inband of case.inhf is equals: (eigenvalues -5)/2+1 which is extracted from case.in1? ?? Best Regards Ali ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120920/cf13f1eb/attachment.htm
[Wien] case.inhf
Search for :BAN in case.scf. The last column is the occupation number. On Thu, 20 Sep 2012, ali ghafari wrote: Dear Prof. Tran Thank you very much for your replay. But? Could you please explain to me how can I find the number of partially occupied band in case.scf? I can not find any explanation in the UG. Best Regards Ali From: tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Wednesday, September 19, 2012 1:06 PM Subject: Re: [Wien] case.inhf Why not, but I think that it is not really more simple than just looking at the number n_occ of (partially) occupied bands in case.scf and choosing nband = n_occ + a few more bands. But remember that nband in case.inhf is a parameter (similar to R*K_max) which has to be tested. One last thing: the purpose of nband in case.in1 is not at all the same as nband in case.inhf. F. Tran On Wed, 19 Sep 2012, ali ghafari wrote: Dear Prof. Blaha For hybrid functionals case.inhf is necessary as discussed in the UG on pages 49 and 97. But the value of nband' at case.inhf is confusing. on the page 97 of UG has mentioned ? nband should be at least equal to the number of (partially) occupied bands plus one. While at the line 5 of case.in1 the value of nband is automatically determined ( UG page 102) by ?? nband = ne ? 2.0 + 5 which is number of eigenvalues. Can we consider inband of case.inhf is equals: (eigenvalues -5)/2+1 which is extracted from case.in1? ?? Best Regards Ali ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[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
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 0.000 1.000 2 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 1 0 0 0. 0 1 0 0. 0 0-1 0. 2 ___ 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 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- A non-text attachment was scrubbed... Name: test.struct Type: application/octet-stream Size: 4021 bytes Desc: test.struct URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120920/e13cfca1/attachment.dll -- next part -- A non-text attachment was scrubbed... Name: test.struct_old Type: application/octet-stream Size: 3901 bytes Desc: test.struct_old URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120920/e13cfca1/attachment-0001.dll
[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.
