I think Gavin has at least 99% of the problem -- the lattice parameters are really, really wrong.
_____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Wed, Jun 3, 2020, 07:06 Gavin Abo <gs...@crimson.ua.edu> wrote: > Are the lattice constants okay? > > > The webpage https://materialsproject.org/materials/mp-352/ > <https://urldefense.com/v3/__https://materialsproject.org/materials/mp-352/__;!!Dq0X2DkFhyF93HkjWTBQKhk!BasxmqHidj-utv4APwMn45yGG6l5VW7qvta6ohJENISg3mQ6dCU-sujsT5x0Tu6RvycNMg$> > has: > > > a = 5.142 Å, b = 5.195 Å, c = 5.326 Å (or a = 9.716976 bohr, b = 9.817131 > bohr, c = 10.064685 bohr) > > > In your struct file below, I see: > > > a = 0.523454 bohr, b = 0.648176 bohr, c = 0.633059 bohr > > > About struct file always being in bohr: > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01967.html > <https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01967.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BasxmqHidj-utv4APwMn45yGG6l5VW7qvta6ohJENISg3mQ6dCU-sujsT5x0Tu7Ak3l1BQ$> > > > On 6/3/2020 5:19 AM, Tran, Fabien wrote: > > Hi, > > > What is the problem? Is the resulting struct file not the one you > expected? How did you generate the struct file (e.g., from cif file)? > > > > ------------------------------ > *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> > <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Arvind Kumar > <arvindku...@arsd.du.ac.in> <arvindku...@arsd.du.ac.in> > *Sent:* Wednesday, June 3, 2020 12:52 PM > *To:* wien@zeus.theochem.tuwien.ac.at > *Subject:* [Wien] Reagarding StructGen in Wien2K19.1 > > Dear Sir, > I am running the Wien2K19.1 version on my laptop. I am trying to generate > Monoclinic structure of HfO2 and La2NiMnO6 but facing problems to generate > the correct struct file. > > Struct file for reference as: {(Space Group 14 (P21/c)] > > HfO2-m > P LATTICE,NONEQUIV.ATOMS: 2 14_P21/c > MODE OF CALC=RELA unit=ang > 0.523454 0.648176 0.633059 90.000000 99.730000 90.000000 > ATOM -1: X=0.27700000 Y=0.04200000 Z=0.33500000 > MULT= 4 ISPLIT= 8 > ATOM -1:X= 0.72300000 Y=0.95800000 Z=0.66500000 > ATOM -1:X= 0.72300000 Y=0.54200000 Z=0.16500000 > ATOM -1:X= 0.27700000 Y=0.45800000 Z=0.83500000 > Hf NPT= 781 R0=0.00000500 RMT= 0.1100 Z: 72.000 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM 2: X=0.44700000 Y=0.75900000 Z=0.48300000 > MULT= 4 ISPLIT= 8 > ATOM 2:X= 0.55300000 Y=0.24100000 Z=0.51700000 > ATOM 2:X= 0.55300000 Y=0.25900000 Z=0.01700000 > ATOM 2:X= 0.44700000 Y=0.74100000 Z=0.98300000 > O NPT= 781 R0=0.00010000 RMT= 0.1000 Z: 8.000 > LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 > 0.0000000 0.0000000 0.0000000 > 0.0000000 0.0000000 0.0000000 > 0 NUMBER OF SYMMETRY OPERATIONS > > > Similar problems, I am facing for other monoclinic structures. Please > guide me and suggest me, what I have to do to resolve this. > > > > with regards, > Arvind > > > -- > Dr. Arvind Kumar > Assistant Professor > Department of Physics > Atma Ram Sanatan Dharma College > (University of Delhi) > Dhaula Kuan, New Delhi-110021 > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BasxmqHidj-utv4APwMn45yGG6l5VW7qvta6ohJENISg3mQ6dCU-sujsT5x0Tu57Ci2SQA$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BasxmqHidj-utv4APwMn45yGG6l5VW7qvta6ohJENISg3mQ6dCU-sujsT5x0Tu5ENZo_ig$ >
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