Re: [Wien] Kpoint unit in the wien2k band structure
Dear Govin and Oleg, Thank for your reply. The k path will be still in 2pi/bohr if I used ang (for lattice parameter) as an input. *With Best Regards, * *Aamir Shafique* On Tue, Dec 24, 2019 at 8:37 PM Oleg Rubel wrote: > I would recommend using the file 'case.spaghetti_ene'. It looks like this > > [rubel@gra-login1 case]$ head case.spaghetti_ene >bandindex: 1 >-0.03869 0.0 0.0 0.0 -35.66092 >-0.03095 0.0 0.0 0.00774 -35.66093 >-0.02321 0.0 0.0 0.01548 -35.66094 >-0.01934 0.0 0.0 0.01935 -35.66094 >-0.01548 0.0 0.0 0.02321 -35.66094 >-0.01161 0.0 0.0 0.02708 -35.66095 >-0.00967 0.0 0.0 0.02902 -35.66095 >-0.00774 0.0 0.0 0.03095 -35.66095 >-0.00580 0.0 0.0 0.03289 -35.66095 > ... > > The column 4 is k along the path (units 2pi/bohr). The 5th column is the > energy (eV) relative to the Fermi energy. > > For fitting, follow Gavin's instructions (see recent posts). In addition > to that, I suggest fitting data only within 30-40 meV from the band > extremum, which is roughly kT at the room temperature. Higher energies > will not be slumped by charge carriers and thus are irrelevant. Some > bands can be quite non-parabolic. It is always good to have at least 7 > point for fitting and check if the 2nd order coefficient in the > polynomial changes if you increase the polynomial order to 4th order. > > Good luck > Oleg > > -- > Oleg Rubel (PhD, PEng) > Department of Materials Science and Engineering > McMaster University > JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada > Email: rub...@mcmaster.ca > Tel: +1-905-525-9140, ext. 24094 > Web: http://olegrubel.mcmaster.ca > > -- > Oleg Rubel (PhD, PEng) > Department of Materials Science and Engineering > McMaster University > JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada > Email: rub...@mcmaster.ca > Tel: +1-905-525-9140, ext. 24094 > Web: http://olegrubel.mcmaster.ca > > On 2019-Dec.-24 02:58, Aamir Shafique wrote: > > Hello, > > Hope you are well. I want to calculate the effective mass at high > > symmetry point but I am unable to find the Kpoint unit in band structure > > whether it is 1/bohr or 1/ang. > > > > *With Best Regards, * > > > > *Aamir Shafique > > * > > > > *-* > > *Postdoctoral fellow* > > > > *Physical Sciences and Engineering* > > > > *+King Abdullah University of Science and Technology * > > > > Thuwal 23955, Saudia Arabia. > > > > (*Direct*- +966 54 5351602 > > > > **Email* – aamir.shafi...@kaust.edu.sa <mailto:ukkay...@hec.gov.pk> > > > > > > ___ > > 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 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 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] Kpoint unit in the wien2k band structure
Hello, Hope you are well. I want to calculate the effective mass at high symmetry point but I am unable to find the Kpoint unit in band structure whether it is 1/bohr or 1/ang. *With Best Regards, * *Aamir Shafique* *-* *Postdoctoral fellow* *Physical Sciences and Engineering* *+* *King Abdullah University of Science and Technology * Thuwal 23955, Saudia Arabia. (* Direct* - +966 54 5351602 * *Email* – aamir.shafi...@kaust.edu.sa ___ 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] wien2k error during initialization
Dear wien2k users, Hope you are doing well. I am trying to initialize the uniaxial strained structure but I got the following error: NN ENDS 0.130u 0.003s 0:01.09 11.9% 0+0k 0+144io 0pf+0w -> check in 01.outputnn for overlapping spheres, coordination and nearest neighbor distances -> continue with sgroup or edit the 01.struct file (c/e) c next is sgroup > sgroup (16:28:03) 0.001u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w Names of point group: 3m13m1C3v Names of point group: 3m13m1C3v Names of point group: 3m13m1C3v Names of point group: -3m1 -3 2/m 1D3d NOTE: atom positions and space group operations Number and name of space group: 166 (R -3 m) warning: !!! Bravais lattice has changed. -> check in 01.outputsgroup for proper symmetry, compare with your struct file and later with 01.outputs sgroup has also produced a new struct file based on your old one. If you see warnings above, consider to use the newly generated struct file, which you can view (edit) now. -> continue with symmetry (old case.struct) or use/edit 01.struct_sgroup ? (c/e) c next is symmery > symmetry (16:28:06) SPACE GROUP CONTAINS INVERSION 0.000u 0.003s 0:00.00 0.0% 0+0k 0+40io 0pf+0w -- ERROR -- ERROR: (multiplicity of atom 1 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 6 NSYM 4 ERROR: Check your struct file withx sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 2 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 6 NSYM 4 ERROR: Check your struct file withx sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 3 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 6 NSYM 4 ERROR: Check your struct file withx sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 4 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 1 ISYM: 12 NSYM 4 ERROR: Check your struct file withx sgroup -- ERROR -- -> check in 01.outputs the symmetry operations, the point symmetries and compare with results from sgroup if you find errors (often from rounding errors of positions), apply x patchsymm -> continue with lstart or edit the 01.struct_st file (c/e/x) Can you give some suggestion? I have the struct file to this email. *With Best Regards, * *Aamir Shafique* *-* *Postdoctoral fellow* *Physical Sciences and Engineering* *+* *King Abdullah University of Science and Technology * Thuwal 23955, Saudia Arabia. (* Direct* - +966 54 5351602 * *Email* – aamir.shafi...@kaust.edu.sa PbBi2Te4.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
[Wien] (no subject)
Hello, I have installed Wien2k 17.1 with compiler intel-18.0.1. - Normal SCF cycles completed successfully using SCAN meta-GGA or PBE-GGA. - SOC was initiated from the command line using initso_lapw but I got the following error message: lapwso lapwso.def failed > stop error *With Best Regards, * *Aamir Shafique* *-* *Postdoctoral fellow* *Physical Sciences and Engineering* *+* *King Abdullah University of Science and Technology * Thuwal 23955, Saudia Arabia. (* Direct* - +966 54 5351602 * *Email* – aamir.shafi...@kaust.edu.sa ___ 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
