Re: [Wien] Structure optimization of a monoclinic lattice
Dear Prof. Gavin, Thank you so much for your elaborated reply. It works. Thanks once again, with best regards, On Sat, 26 Jun 2021 at 19:57, Gavin Abo wrote: > I cannot remember for sure, but I think WIEN2k might need you to use > 14_P21/a spacegroup setting in StructGen. It looks like your struct file > in StructGen has 14_P21/c. > > Have you perhaps went to: > > https://materialsproject.org/materials/mp-7944/# > > Click CIF next to Final Structure and click on Symmetrized to download > NaSb_mp-7944_symmetrized.cif > > Then, did you go to: > > https://jp-minerals.org/vesta/en/download.html > > Download VESTA. > > Then, open VESTA 3.5.7 and drag/drop NaSb_mp-7944_symmetrized.cif into it. > > Click Edit -> Edit Data -> Unit Cell > > Select "P 21/a (Unique axis c)" > > Click Apply, then click OK > > Click File -> Export Data and Save as NaSb.cif > > Finally, get NaSb.struct using: > > cif2struct NaSb.cif > > If you have not done that, maybe give that a try. > > That should be because sgroup requires that you use the "14 [P 21/c] > [unique axis c] [cell choice 1]" setting. The sgroup program uses coded > names according to the International Tables 1992 [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08153.html > ]. I believe "14 [P 21/c] [unique axis c] [cell choice 1]" may be > equivalent to "P 21/a (Unique axis c)". > On 6/26/2021 7:23 AM, shamik chakrabarti wrote: > > Dear Wien2k users, > > I am trying to do ABC & Gamma optimization of a > monoclinic lattice. At the cif file of the structure, the angle Beta was > greater than 90 while Alpha & Gamma were 90 degree. To incorporate with the > usual formalism of wien 2k I have changed the angle Beta to Gamma & Gamma > to Beta. I have also alternate b to c & c to b & also y-coordinates to z > coordinates & z coordinates to y-coordinates. However, with this changed > struct file when I saved the structure (file attached) the warning is > coming as " space group is not consistent with cell parameters" & I not > able to move further. > > Any response will be appreciated. > > Thanks in advance, > > with regards, > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Structure optimization of a monoclinic lattice
I cannot remember for sure, but I think WIEN2k might need you to use 14_P21/a spacegroup setting in StructGen. It looks like your struct file in StructGen has 14_P21/c. Have you perhaps went to: https://materialsproject.org/materials/mp-7944/# Click CIF next to Final Structure and click on Symmetrized to download NaSb_mp-7944_symmetrized.cif Then, did you go to: https://jp-minerals.org/vesta/en/download.html Download VESTA. Then, open VESTA 3.5.7 and drag/drop NaSb_mp-7944_symmetrized.cif into it. Click Edit -> Edit Data -> Unit Cell Select "P 21/a (Unique axis c)" Click Apply, then click OK Click File -> Export Data and Save as NaSb.cif Finally, get NaSb.struct using: cif2struct NaSb.cif If you have not done that, maybe give that a try. That should be because sgroup requires that you use the "14 [P 21/c] [unique axis c] [cell choice 1]" setting. The sgroup program uses coded names according to the International Tables 1992 [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08153.html ]. I believe "14 [P 21/c] [unique axis c] [cell choice 1]" may be equivalent to "P 21/a (Unique axis c)". On 6/26/2021 7:23 AM, shamik chakrabarti wrote: Dear Wien2k users, I am trying to do ABC & Gamma optimization of a monoclinic lattice. At the cif file of the structure, the angle Beta was greater than 90 while Alpha & Gamma were 90 degree. To incorporate with the usual formalism of wien 2k I have changed the angle Beta to Gamma & Gamma to Beta. I have also alternate b to c & c to b & also y-coordinates to z coordinates & z coordinates to y-coordinates. However, with this changed struct file when I saved the structure (file attached) the warning is coming as " space group is not consistent with cell parameters" & I not able to move further. Any response will be appreciated. Thanks in advance, with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Structure optimization of a monoclinic lattice
Dear Wien2k users, I am trying to do ABC & Gamma optimization of a monoclinic lattice. At the cif file of the structure, the angle Beta was greater than 90 while Alpha & Gamma were 90 degree. To incorporate with the usual formalism of wien 2k I have changed the angle Beta to Gamma & Gamma to Beta. I have also alternate b to c & c to b & also y-coordinates to z coordinates & z coordinates to y-coordinates. However, with this changed struct file when I saved the structure (file attached) the warning is coming as " space group is not consistent with cell parameters" & I not able to move further. Any response will be appreciated. Thanks in advance, with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India NaSb_ABC.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
